PC-Compounds ::= {
  {
    id {
      id cid 12082847
    },
    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 {
        cl,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        23,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        36,
        36,
        37,
        38,
        38,
        39,
        40,
        40,
        40,
        41,
        41,
        41
      },
      aid2 {
        35,
        17,
        23,
        18,
        22,
        29,
        72,
        29,
        34,
        40,
        37,
        41,
        14,
        15,
        18,
        21,
        22,
        24,
        12,
        13,
        16,
        42,
        14,
        43,
        44,
        15,
        45,
        46,
        47,
        48,
        49,
        50,
        29,
        51,
        52,
        20,
        22,
        53,
        20,
        21,
        26,
        27,
        28,
        54,
        55,
        56,
        57,
        25,
        30,
        58,
        25,
        31,
        32,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        34,
        36,
        33,
        68,
        35,
        69,
        35,
        70,
        37,
        38,
        71,
        39,
        39,
        73,
        74,
        75,
        76,
        77,
        78,
        79,
        80
      },
      order {
        single,
        single,
        single,
        double,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 17,
        above 2,
        top 22,
        bottom 20,
        below 53,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 23,
        above 2,
        top 25,
        bottom 30,
        below 58,
        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 {
              { 43945, 10, -4 },
              { 678, 10, -4 },
              { -19511, 10, -4 },
              { 4442, 10, -4 },
              { -88888, 10, -4 },
              { -89606, 10, -4 },
              { 32243, 10, -4 },
              { 31347, 10, -4 },
              { -38173, 10, -4 },
              { 21936, 10, -4 },
              { -64921, 10, -4 },
              { -57871, 10, -4 },
              { -54549, 10, -4 },
              { -47632, 10, -4 },
              { -44355, 10, -4 },
              { -74603, 10, -4 },
              { -778, 10, -4 },
              { -24465, 10, -4 },
              { 39249, 10, -4 },
              { -15377, 10, -4 },
              { 30541, 10, -4 },
              { 8682, 10, -4 },
              { 14099, 10, -4 },
              { 27446, 10, -4 },
              { 23352, 10, -4 },
              { 48143, 10, -4 },
              { 29896, 10, -4 },
              { 4809, 10, -3 },
              { -85053, 10, -4 },
              { 13814, 10, -4 },
              { 37169, 10, -4 },
              { 28452, 10, -4 },
              { 42268, 10, -4 },
              { 22922, 10, -4 },
              { 37805, 10, -4 },
              { 4297, 10, -4 },
              { 22513, 10, -4 },
              { 3888, 10, -4 },
              { 12996, 10, -4 },
              { 31934, 10, -4 },
              { 43634, 10, -4 },
              { -70621, 10, -4 },
              { -65, 10, -1 },
              { -52759, 10, -4 },
              { -49281, 10, -4 },
              { -59558, 10, -4 },
              { -52615, 10, -4 },
              { -42386, 10, -4 },
              { -49272, 10, -4 },
              { -3697, 10, -3 },
              { -79776, 10, -4 },
              { -69024, 10, -4 },
              { 1051, 10, -4 },
              { -17287, 10, -4 },
              { -17619, 10, -4 },
              { 36713, 10, -4 },
              { 24026, 10, -4 },
              { 17613, 10, -4 },
              { 54987, 10, -4 },
              { 54334, 10, -4 },
              { 42392, 10, -4 },
              { 2412, 10, -3 },
              { 23023, 10, -4 },
              { 35738, 10, -4 },
              { 54111, 10, -4 },
              { 54959, 10, -4 },
              { 42009, 10, -4 },
              { 40657, 10, -4 },
              { 25327, 10, -4 },
              { 49578, 10, -4 },
              { -2811, 10, -4 },
              { -95714, 10, -4 },
              { -3499, 10, -4 },
              { 12619, 10, -4 },
              { 34802, 10, -4 },
              { 21951, 10, -4 },
              { 39241, 10, -4 },
              { 49659, 10, -4 },
              { 4919, 10, -3 },
              { 41762, 10, -4 }
            },
            y {
              { 10197, 10, -4 },
              { -1077, 10, -4 },
              { -1441, 10, -4 },
              { -29928, 10, -4 },
              { 18874, 10, -4 },
              { 4945, 10, -4 },
              { 18791, 10, -4 },
              { 46405, 10, -4 },
              { -1185, 10, -3 },
              { -24489, 10, -4 },
              { -6967, 10, -4 },
              { 2928, 10, -4 },
              { -14928, 10, -4 },
              { -4177, 10, -4 },
              { -21661, 10, -4 },
              { 319, 10, -4 },
              { -14988, 10, -4 },
              { -9764, 10, -4 },
              { -3057, 10, -3 },
              { -18351, 10, -4 },
              { -35007, 10, -4 },
              { -2366, 10, -3 },
              { 3676, 10, -4 },
              { -15779, 10, -4 },
              { -2244, 10, -4 },
              { -18605, 10, -4 },
              { -26297, 10, -4 },
              { -4216, 10, -3 },
              { 7919, 10, -4 },
              { 18866, 10, -4 },
              { -20701, 10, -4 },
              { 5549, 10, -4 },
              { -12701, 10, -4 },
              { 25682, 10, -4 },
              { 36, 10, -3 },
              { 25939, 10, -4 },
              { 39606, 10, -4 },
              { 39862, 10, -4 },
              { 46696, 10, -4 },
              { 20342, 10, -4 },
              { 50389, 10, -4 },
              { -14051, 10, -4 },
              { 81, 10, -2 },
              { 10624, 10, -4 },
              { -8202, 10, -4 },
              { -22533, 10, -4 },
              { -11221, 10, -4 },
              { 3158, 10, -4 },
              { -29171, 10, -4 },
              { -26907, 10, -4 },
              { -6777, 10, -4 },
              { 7329, 10, -4 },
              { -17189, 10, -4 },
              { -28934, 10, -4 },
              { -16249, 10, -4 },
              { -39735, 10, -4 },
              { -43194, 10, -4 },
              { 241, 10, -4 },
              { -16178, 10, -4 },
              { -20848, 10, -4 },
              { -9513, 10, -4 },
              { -17321, 10, -4 },
              { -34344, 10, -4 },
              { -23852, 10, -4 },
              { -39213, 10, -4 },
              { -4544, 10, -3 },
              { -50791, 10, -4 },
              { -30962, 10, -4 },
              { 15879, 10, -4 },
              { -16888, 10, -4 },
              { 20873, 10, -4 },
              { 24074, 10, -4 },
              { 45387, 10, -4 },
              { 57544, 10, -4 },
              { 10781, 10, -4 },
              { 22963, 10, -4 },
              { 27856, 10, -4 },
              { 55519, 10, -4 },
              { 4166, 10, -3 },
              { 57297, 10, -4 }
            },
            z {
              { -43086, 10, -4 },
              { -1474, 10, -4 },
              { -1674, 10, -3 },
              { 14585, 10, -4 },
              { 11112, 10, -4 },
              { -6875, 10, -4 },
              { 15886, 10, -4 },
              { 1726, 10, -3 },
              { -7622, 10, -4 },
              { 223, 10, -4 },
              { 2481, 10, -4 },
              { -692, 10, -3 },
              { 10548, 10, -4 },
              { -1574, 10, -3 },
              { 1374, 10, -4 },
              { 1177, 10, -3 },
              { -3595, 10, -4 },
              { -9098, 10, -4 },
              { 17586, 10, -4 },
              { -669, 10, -4 },
              { 562, 10, -3 },
              { 4844, 10, -4 },
              { -282, 10, -4 },
              { -9803, 10, -4 },
              { -10868, 10, -4 },
              { 13802, 10, -4 },
              { 29049, 10, -4 },
              { 22486, 10, -4 },
              { 4066, 10, -4 },
              { 645, 10, -4 },
              { -1871, 10, -3 },
              { -21421, 10, -4 },
              { -28925, 10, -4 },
              { 8703, 10, -4 },
              { -30367, 10, -4 },
              { -6686, 10, -4 },
              { 9431, 10, -4 },
              { -5956, 10, -4 },
              { 2102, 10, -4 },
              { 30053, 10, -4 },
              { 11212, 10, -4 },
              { -3691, 10, -4 },
              { -1342, 10, -3 },
              { -989, 10, -4 },
              { 17441, 10, -4 },
              { 16649, 10, -4 },
              { -22506, 10, -4 },
              { -21946, 10, -4 },
              { -4925, 10, -4 },
              { 7457, 10, -4 },
              { 18322, 10, -4 },
              { 18101, 10, -4 },
              { -14201, 10, -4 },
              { -2751, 10, -4 },
              { 9861, 10, -4 },
              { -2031, 10, -4 },
              { 8997, 10, -4 },
              { 9536, 10, -4 },
              { 22023, 10, -4 },
              { 5055, 10, -4 },
              { 11859, 10, -4 },
              { 26648, 10, -4 },
              { 31867, 10, -4 },
              { 38009, 10, -4 },
              { 31153, 10, -4 },
              { 14605, 10, -4 },
              { 2542, 10, -3 },
              { -18597, 10, -4 },
              { -22688, 10, -4 },
              { -35794, 10, -4 },
              { -13148, 10, -4 },
              { 6358, 10, -4 },
              { -11689, 10, -4 },
              { 2619, 10, -4 },
              { 34534, 10, -4 },
              { 33728, 10, -4 },
              { 33167, 10, -4 },
              { 18757, 10, -4 },
              { 7642, 10, -4 },
              { 2931, 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 "00B85E9F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1492902, 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 { 66067, 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 {
                  "10169797 241 18413103935927791437",
                  "10305334 12 17689977348469758080",
                  "11093857 5 17755596175823186643",
                  "11115154 58 18057911085198524356",
                  "11456790 92 18115313246844281169",
                  "11763715 3 18194121820596825258",
                  "12741549 16 16486696845405882714",
                  "12788726 201 18192439571858650014",
                  "13009979 54 18044933459852790910",
                  "14118638 360 11458422437050708887",
                  "14400156 260 18267319654878253793",
                  "15001296 14 18343584066899107881",
                  "15420108 30 17772170167166286950",
                  "15439362 3 17986677189169693532",
                  "17980427 26 18195511817425325958",
                  "19301679 30 17977096860346390011",
                  "21133410 230 18341325597185971096",
                  "22122407 14 18270979968632830537",
                  "3411729 13 18200024183133421680",
                  "3552219 110 17897431819456429554",
                  "376196 1 17411053251008676496",
                  "394071 54 18202560691907688251",
                  "513532 50 18201156650172146302",
                  "57527293 21 17416093180762443742"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 79458, 10, -2 },
                  { 1727, 10, -2 },
                  { 611, 10, -2 },
                  { 307, 10, -2 },
                  { 593, 10, -1 },
                  { 583, 10, -2 },
                  { 172, 10, -2 },
                  { -28, 10, -2 },
                  { -166, 10, -2 },
                  { -1093, 10, -2 },
                  { -472, 10, -2 },
                  { -658, 10, -2 },
                  { -1, 10, -1 },
                  { -61, 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 { 1674975, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4461, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              56,
              18,
              26,
              30,
              36,
              13,
              53,
              41,
              5,
              7,
              55,
              50,
              44,
              29,
              58,
              37,
              33,
              17,
              57,
              39,
              20,
              54,
              21,
              23,
              11,
              42,
              59,
              43,
              46,
              49,
              38,
              32,
              45,
              48,
              9,
              6,
              47,
              35,
              8,
              52,
              40,
              31,
              22,
              2,
              14,
              24,
              15,
              16,
              28,
              12,
              3,
              51,
              19,
              34,
              4,
              25,
              27,
              10
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "41",
          "1 -0.18",
          "10 -0.48",
          "14 0.3",
          "15 0.3",
          "16 0.06",
          "17 0.34",
          "18 0.57",
          "2 -0.56",
          "20 0.06",
          "21 0.3",
          "22 0.57",
          "23 0.57",
          "24 0.12",
          "25 -0.14",
          "29 0.66",
          "3 -0.57",
          "30 -0.14",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 0.08",
          "35 0.18",
          "36 -0.15",
          "37 0.08",
          "38 -0.15",
          "39 -0.15",
          "4 -0.57",
          "40 0.28",
          "41 0.28",
          "5 -0.65",
          "6 -0.57",
          "68 0.15",
          "69 0.15",
          "7 -0.36",
          "70 0.15",
          "71 0.15",
          "72 0.5",
          "73 0.15",
          "74 0.15",
          "8 -0.36",
          "9 -0.66"
        }
      },
      {
        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 { 12, 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 {
          "13",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "3 5 6 29 anion",
          "4 19 26 27 28 hydrophobe",
          "6 24 25 31 32 33 35 rings",
          "6 30 34 36 37 38 39 rings",
          "6 9 11 12 13 14 15 rings",
          "7 2 10 17 22 23 24 25 rings"
        }
      }
    },
    count {
      heavy-atom 41,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}