PC-Compounds ::= {
  {
    id {
      id cid 123976
    },
    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
      },
      element {
        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,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        29,
        29
      },
      aid2 {
        23,
        66,
        28,
        75,
        4,
        7,
        8,
        15,
        5,
        10,
        30,
        6,
        13,
        31,
        9,
        11,
        32,
        12,
        14,
        33,
        11,
        34,
        35,
        16,
        17,
        19,
        12,
        36,
        37,
        38,
        39,
        40,
        41,
        18,
        42,
        43,
        22,
        24,
        44,
        45,
        46,
        47,
        18,
        20,
        21,
        48,
        49,
        50,
        51,
        52,
        53,
        23,
        54,
        55,
        23,
        56,
        57,
        25,
        58,
        59,
        60,
        61,
        62,
        63,
        26,
        64,
        65,
        27,
        67,
        68,
        28,
        29,
        69,
        70,
        71,
        72,
        73,
        74
      },
      order {
        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,
        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
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 4,
        top 7,
        bottom 8,
        below 15,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 4,
        above 3,
        top 10,
        bottom 5,
        below 30,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 4,
        top 6,
        bottom 13,
        below 31,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 5,
        top 9,
        bottom 11,
        below 32,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 3,
        top 14,
        bottom 12,
        below 33,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 6,
        top 17,
        bottom 16,
        below 19,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 7,
        top 22,
        bottom 24,
        below 44,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 23,
        above 1,
        top 21,
        bottom 20,
        below 60,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 27,
        above 26,
        top 29,
        bottom 28,
        below 69,
        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,
          69,
          70,
          71,
          72,
          73,
          74,
          75
        },
        conformers {
          {
            x {
              { 76961, 10, -4 },
              { -64402, 10, -4 },
              { -4679, 10, -4 },
              { 1605, 10, -4 },
              { 16918, 10, -4 },
              { 22355, 10, -4 },
              { -19644, 10, -4 },
              { -45, 10, -4 },
              { 38146, 10, -4 },
              { -5964, 10, -4 },
              { 15302, 10, -4 },
              { -20226, 10, -4 },
              { 22553, 10, -4 },
              { -2959, 10, -3 },
              { -1035, 10, -4 },
              { 44287, 10, -4 },
              { 42983, 10, -4 },
              { 37121, 10, -4 },
              { 4311, 10, -3 },
              { 59052, 10, -4 },
              { 58044, 10, -4 },
              { -4394, 10, -3 },
              { 62807, 10, -4 },
              { -28048, 10, -4 },
              { -48569, 10, -4 },
              { -6312, 10, -3 },
              { -68575, 10, -4 },
              { -60096, 10, -4 },
              { -83311, 10, -4 },
              { -1176, 10, -4 },
              { 20222, 10, -4 },
              { 19581, 10, -4 },
              { -21894, 10, -4 },
              { -3772, 10, -4 },
              { -3652, 10, -4 },
              { -1584, 10, -4 },
              { -5962, 10, -4 },
              { 17989, 10, -4 },
              { 18785, 10, -4 },
              { -23358, 10, -4 },
              { -27306, 10, -4 },
              { 17176, 10, -4 },
              { 20962, 10, -4 },
              { -2775, 10, -3 },
              { 9765, 10, -4 },
              { -4904, 10, -4 },
              { -5042, 10, -4 },
              { 37918, 10, -4 },
              { 40162, 10, -4 },
              { 41991, 10, -4 },
              { 54016, 10, -4 },
              { 39033, 10, -4 },
              { 40333, 10, -4 },
              { 62211, 10, -4 },
              { 64834, 10, -4 },
              { 63492, 10, -4 },
              { 60525, 10, -4 },
              { -50758, 10, -4 },
              { -44954, 10, -4 },
              { 58507, 10, -4 },
              { -19868, 10, -4 },
              { -2672, 10, -3 },
              { -37032, 10, -4 },
              { -47668, 10, -4 },
              { -42177, 10, -4 },
              { 80862, 10, -4 },
              { -63976, 10, -4 },
              { -69435, 10, -4 },
              { -67975, 10, -4 },
              { -49618, 10, -4 },
              { -60528, 10, -4 },
              { -87452, 10, -4 },
              { -846, 10, -2 },
              { -89296, 10, -4 },
              { -7267, 10, -3 }
            },
            y {
              { 17984, 10, -4 },
              { 3744, 10, -3 },
              { -1297, 10, -3 },
              { -3851, 10, -4 },
              { -4312, 10, -4 },
              { -202, 10, -4 },
              { -10518, 10, -4 },
              { -784, 10, -3 },
              { -891, 10, -4 },
              { -7484, 10, -4 },
              { -7712, 10, -4 },
              { -10634, 10, -4 },
              { 5029, 10, -4 },
              { -20114, 10, -4 },
              { -27946, 10, -4 },
              { 531, 10, -3 },
              { 7098, 10, -4 },
              { 7971, 10, -4 },
              { -15514, 10, -4 },
              { 8516, 10, -4 },
              { 9651, 10, -4 },
              { -16605, 10, -4 },
              { 16573, 10, -4 },
              { -19901, 10, -4 },
              { -2684, 10, -4 },
              { -133, 10, -4 },
              { 13441, 10, -4 },
              { 24951, 10, -4 },
              { 15348, 10, -4 },
              { 6575, 10, -4 },
              { -14486, 10, -4 },
              { 10389, 10, -4 },
              { -279, 10, -4 },
              { 2338, 10, -4 },
              { -1395, 10, -3 },
              { -16245, 10, -4 },
              { 722, 10, -4 },
              { -3062, 10, -4 },
              { -18067, 10, -4 },
              { -20352, 10, -4 },
              { -3118, 10, -4 },
              { 14593, 10, -4 },
              { 469, 10, -4 },
              { -30372, 10, -4 },
              { -29654, 10, -4 },
              { -32245, 10, -4 },
              { -3393, 10, -3 },
              { 16841, 10, -4 },
              { 1868, 10, -4 },
              { 12568, 10, -4 },
              { -16268, 10, -4 },
              { -21772, 10, -4 },
              { -20058, 10, -4 },
              { 14104, 10, -4 },
              { -805, 10, -4 },
              { 25, 10, -3 },
              { 15862, 10, -4 },
              { -24091, 10, -4 },
              { -17541, 10, -4 },
              { 26639, 10, -4 },
              { -2632, 10, -3 },
              { -9793, 10, -4 },
              { -24048, 10, -4 },
              { -1592, 10, -4 },
              { 482, 10, -3 },
              { 9088, 10, -4 },
              { -71, 10, -3 },
              { -813, 10, -3 },
              { 13734, 10, -4 },
              { 24026, 10, -4 },
              { 25364, 10, -4 },
              { 24419, 10, -4 },
              { 16007, 10, -4 },
              { 6907, 10, -4 },
              { 39848, 10, -4 }
            },
            z {
              { -506, 10, -3 },
              { -4247, 10, -4 },
              { -601, 10, -4 },
              { 10125, 10, -4 },
              { 1025, 10, -3 },
              { -3744, 10, -4 },
              { 2522, 10, -4 },
              { -14306, 10, -4 },
              { -4247, 10, -4 },
              { 22863, 10, -4 },
              { -15374, 10, -4 },
              { 17979, 10, -4 },
              { 21064, 10, -4 },
              { -3851, 10, -4 },
              { 935, 10, -4 },
              { 8382, 10, -4 },
              { -16719, 10, -4 },
              { 19441, 10, -4 },
              { -5289, 10, -4 },
              { 8016, 10, -4 },
              { -17109, 10, -4 },
              { 604, 10, -4 },
              { -4389, 10, -4 },
              { -19093, 10, -4 },
              { -3842, 10, -4 },
              { 259, 10, -4 },
              { -4637, 10, -4 },
              { 987, 10, -4 },
              { -917, 10, -4 },
              { 7821, 10, -4 },
              { 12623, 10, -4 },
              { -5036, 10, -4 },
              { -765, 10, -4 },
              { -16032, 10, -4 },
              { -22584, 10, -4 },
              { 27774, 10, -4 },
              { 30111, 10, -4 },
              { -24927, 10, -4 },
              { -15928, 10, -4 },
              { 21961, 10, -4 },
              { 21644, 10, -4 },
              { 211, 10, -2 },
              { 30911, 10, -4 },
              { -422, 10, -4 },
              { 983, 10, -4 },
              { 1023, 10, -3 },
              { -7302, 10, -4 },
              { -17027, 10, -4 },
              { -25934, 10, -4 },
              { 28007, 10, -4 },
              { -4634, 10, -4 },
              { 2716, 10, -4 },
              { -14855, 10, -4 },
              { 16921, 10, -4 },
              { 8357, 10, -4 },
              { -1862, 10, -3 },
              { -25806, 10, -4 },
              { -3647, 10, -4 },
              { 11477, 10, -4 },
              { -3783, 10, -4 },
              { -22422, 10, -4 },
              { -23071, 10, -4 },
              { -23824, 10, -4 },
              { -14701, 10, -4 },
              { 841, 10, -4 },
              { -5513, 10, -4 },
              { 11185, 10, -4 },
              { -3815, 10, -4 },
              { -15596, 10, -4 },
              { -1937, 10, -4 },
              { 11926, 10, -4 },
              { -5428, 10, -4 },
              { 9938, 10, -4 },
              { -451, 10, -3 },
              { 259, 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 "0001E44800000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 863952, 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 { 55916, 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 13406794454022190862",
                  "10190206 1 17775292629628374337",
                  "10674148 151 17968100811801480598",
                  "10693767 8 14620797072110034773",
                  "10906281 52 17531258283096170710",
                  "11181472 205 18333736806643912508",
                  "11578080 2 18341333301397185175",
                  "11646440 116 15213014968827615612",
                  "12011746 2 17060066994760830170",
                  "12035758 1 14129057032168888883",
                  "12236239 1 17604423106786528506",
                  "12838862 33 16415474983484284776",
                  "12895837 130 18338801216776869381",
                  "13140716 1 14780405616272639086",
                  "13690498 29 17345182497642850679",
                  "13782708 43 9151175346190824005",
                  "13914758 101 18410857655463306434",
                  "14251764 18 17023183881122477211",
                  "14251764 30 9655578500240278485",
                  "14341114 328 17530964658126192051",
                  "14849402 71 16878515660141077925",
                  "14931854 50 17346049939117468206",
                  "15082195 135 18202291311928655064",
                  "15183329 4 17060622179376398755",
                  "15238133 3 18259980504946268360",
                  "15510800 12 8718541766305839357",
                  "15604295 49 18269550714780786920",
                  "15840311 113 18041279864307124407",
                  "16728433 281 18201447925948592841",
                  "17913733 40 15791728586175832649",
                  "17980427 23 17676489488322347719",
                  "18222031 100 15051737490879860554",
                  "20775438 99 13468961927856713229",
                  "21033648 29 18270669974060352856",
                  "21033650 10 18341331184521821899",
                  "21267235 1 16199605721860824074",
                  "21424621 283 18333450932929347379",
                  "21521239 73 15051735291465825092",
                  "21623969 137 13551468159444797457",
                  "21637258 2 10879995757112530251",
                  "21756936 100 18113337540213265851",
                  "21781055 127 17458351836839820092",
                  "21859007 373 17988627597900321808",
                  "22122407 14 17822868579203206213",
                  "22149856 69 13984940667725596967",
                  "2215653 11 16343708754815040578",
                  "22224240 67 16008748014113472603",
                  "22393880 68 17131263679135752799",
                  "23559900 14 16486693692356542554",
                  "23569914 152 16625761855424599797",
                  "23576562 1 17130978935984367757",
                  "255183 313 14707213236351354339",
                  "2838139 119 18271514330809233909",
                  "312425 54 12180111026977347853",
                  "3178227 256 14490192721955896676",
                  "3633792 109 18271814488925694566",
                  "3882209 13 16696691337500406727",
                  "3918712 181 18337104571741704949",
                  "392239 28 15647059291589744983",
                  "4093350 32 18040150722011307226",
                  "4098825 35 18411418384528460286",
                  "44249763 50 17845917628744744341",
                  "44802255 64 18130792287119776087",
                  "474113 269 17489031436569722230",
                  "5104073 3 14057539251127285309",
                  "5385378 56 16877937218198304890",
                  "54039377 194 12607397828864223981",
                  "5911458 16 18040158418028634349",
                  "59682541 35 12612754644470500060",
                  "59755656 215 17489872634886884266"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 58507, 10, -2 },
                  { 1963, 10, -2 },
                  { 257, 10, -2 },
                  { 186, 10, -2 },
                  { 1531, 10, -2 },
                  { 93, 10, -2 },
                  { -48, 10, -2 },
                  { 1841, 10, -2 },
                  { 495, 10, -2 },
                  { 416, 10, -2 },
                  { 56, 10, -2 },
                  { -166, 10, -2 },
                  { -16, 10, -2 },
                  { 16, 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 { 1211148, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 334, 10, 0 }
              }
            }
          }
        },
        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,
              7,
              4,
              6,
              2,
              5,
              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 {
          "12",
          "1 -0.68",
          "13 0.14",
          "16 -0.28",
          "18 -0.29",
          "2 -0.68",
          "20 0.14",
          "23 0.28",
          "28 0.28",
          "50 0.15",
          "66 0.4",
          "75 0.4",
          "9 0.14"
        }
      },
      {
        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 { 8, 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 {
          "11",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 24 hydrophobe",
          "1 29 hydrophobe",
          "5 14 22 25 26 27 hydrophobe",
          "5 3 4 7 10 12 rings",
          "6 3 4 5 6 8 11 rings",
          "6 5 6 9 13 16 18 rings",
          "6 9 16 17 20 21 23 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 9,
      atom-chiral-def 9,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}