PC-Compounds ::= {
  {
    id {
      id cid 54637371
    },
    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
      },
      element {
        cl,
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        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,
        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,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        28,
        29,
        30,
        30,
        30,
        31,
        31,
        32,
        33,
        33,
        33,
        34,
        34,
        35,
        35,
        36,
        36,
        37,
        37
      },
      aid2 {
        38,
        6,
        7,
        9,
        25,
        17,
        33,
        22,
        28,
        18,
        27,
        16,
        19,
        18,
        24,
        56,
        20,
        27,
        30,
        13,
        14,
        18,
        39,
        14,
        40,
        41,
        42,
        43,
        16,
        17,
        21,
        44,
        45,
        46,
        20,
        47,
        22,
        23,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        57,
        58,
        59,
        29,
        31,
        34,
        35,
        27,
        28,
        29,
        32,
        60,
        61,
        62,
        63,
        32,
        64,
        65,
        66,
        67,
        68,
        36,
        69,
        37,
        70,
        38,
        71,
        38,
        72
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 15,
        above 16,
        top 21,
        bottom 17,
        below 44,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 3,
        top 15,
        bottom 20,
        below 47,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 9,
        top 22,
        bottom 23,
        below 48,
        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
        },
        conformers {
          {
            x {
              { -83372, 10, -4 },
              { -32233, 10, -4 },
              { -20257, 10, -4 },
              { 3978, 10, -4 },
              { 63156, 10, -4 },
              { -24387, 10, -4 },
              { -36547, 10, -4 },
              { 1795, 10, -3 },
              { -24361, 10, -4 },
              { 5856, 10, -3 },
              { 12765, 10, -4 },
              { 80933, 10, -4 },
              { 88528, 10, -4 },
              { 91527, 10, -4 },
              { -15588, 10, -4 },
              { -2762, 10, -3 },
              { -11556, 10, -4 },
              { 66562, 10, -4 },
              { -19219, 10, -4 },
              { 2905, 10, -4 },
              { -18526, 10, -4 },
              { -4658, 10, -4 },
              { -20677, 10, -4 },
              { 4489, 10, -3 },
              { -46627, 10, -4 },
              { 24879, 10, -4 },
              { 18422, 10, -4 },
              { 17319, 10, -4 },
              { 3855, 10, -3 },
              { 153, 10, -2 },
              { 37569, 10, -4 },
              { 23856, 10, -4 },
              { -20718, 10, -4 },
              { -4814, 10, -3 },
              { -56474, 10, -4 },
              { -59503, 10, -4 },
              { -67838, 10, -4 },
              { -69352, 10, -4 },
              { 83361, 10, -4 },
              { 95814, 10, -4 },
              { 836, 10, -2 },
              { 88508, 10, -4 },
              { 10084, 10, -3 },
              { -7165, 10, -4 },
              { -30506, 10, -4 },
              { -36494, 10, -4 },
              { -12476, 10, -4 },
              { -2508, 10, -3 },
              { 4561, 10, -4 },
              { 5043, 10, -4 },
              { -27425, 10, -4 },
              { -20188, 10, -4 },
              { -10122, 10, -4 },
              { -1805, 10, -4 },
              { -377, 10, -3 },
              { 63175, 10, -4 },
              { -3116, 10, -3 },
              { -17207, 10, -4 },
              { -14827, 10, -4 },
              { 44177, 10, -4 },
              { 1666, 10, -3 },
              { 2432, 10, -3 },
              { 6746, 10, -4 },
              { 41816, 10, -4 },
              { 18613, 10, -4 },
              { -28049, 10, -4 },
              { -11135, 10, -4 },
              { -24066, 10, -4 },
              { -4062, 10, -3 },
              { -55601, 10, -4 },
              { -60548, 10, -4 },
              { -75445, 10, -4 }
            },
            y {
              { -28612, 10, -4 },
              { -9608, 10, -4 },
              { 44297, 10, -4 },
              { -1357, 10, -4 },
              { -29795, 10, -4 },
              { -21385, 10, -4 },
              { -577, 10, -4 },
              { 22495, 10, -4 },
              { -675, 10, -4 },
              { -7569, 10, -4 },
              { 27781, 10, -4 },
              { -16795, 10, -4 },
              { -547, 10, -3 },
              { -19624, 10, -4 },
              { 22192, 10, -4 },
              { 13871, 10, -4 },
              { 33026, 10, -4 },
              { -18847, 10, -4 },
              { -8345, 10, -4 },
              { 38044, 10, -4 },
              { 28048, 10, -4 },
              { -12739, 10, -4 },
              { -1203, 10, -4 },
              { -6193, 10, -4 },
              { -14957, 10, -4 },
              { 7241, 10, -4 },
              { 19965, 10, -4 },
              { -3569, 10, -4 },
              { 592, 10, -3 },
              { 25768, 10, -4 },
              { -16934, 10, -4 },
              { -15658, 10, -4 },
              { 51386, 10, -4 },
              { -28407, 10, -4 },
              { -573, 10, -3 },
              { -3263, 10, -3 },
              { -9952, 10, -4 },
              { -23402, 10, -4 },
              { -19335, 10, -4 },
              { -299, 10, -4 },
              { 813, 10, -4 },
              { -22795, 10, -4 },
              { -2396, 10, -3 },
              { 15384, 10, -4 },
              { 16503, 10, -4 },
              { 16313, 10, -4 },
              { 28569, 10, -4 },
              { -17554, 10, -4 },
              { 41287, 10, -4 },
              { 4685, 10, -3 },
              { 34428, 10, -4 },
              { 2007, 10, -3 },
              { 34026, 10, -4 },
              { -19444, 10, -4 },
              { -18126, 10, -4 },
              { 708, 10, -4 },
              { 1214, 10, -4 },
              { -7658, 10, -4 },
              { 8009, 10, -4 },
              { 14306, 10, -4 },
              { 35507, 10, -4 },
              { 19847, 10, -4 },
              { 20664, 10, -4 },
              { -26616, 10, -4 },
              { -24292, 10, -4 },
              { 59437, 10, -4 },
              { 55981, 10, -4 },
              { 44893, 10, -4 },
              { -35798, 10, -4 },
              { 476, 10, -3 },
              { -4314, 10, -3 },
              { -2657, 10, -4 }
            },
            z {
              { 15689, 10, -4 },
              { -15362, 10, -4 },
              { 2449, 10, -4 },
              { 6076, 10, -4 },
              { 2775, 10, -4 },
              { -18519, 10, -4 },
              { -25853, 10, -4 },
              { -16882, 10, -4 },
              { -3122, 10, -4 },
              { -3507, 10, -4 },
              { 529, 10, -3 },
              { -5146, 10, -4 },
              { 1117, 10, -4 },
              { 5096, 10, -4 },
              { -7031, 10, -4 },
              { -2075, 10, -4 },
              { 3304, 10, -4 },
              { -1495, 10, -4 },
              { 8743, 10, -4 },
              { 1692, 10, -4 },
              { -20902, 10, -4 },
              { 6246, 10, -4 },
              { 22136, 10, -4 },
              { -1118, 10, -4 },
              { -6622, 10, -4 },
              { -1093, 10, -4 },
              { -4847, 10, -4 },
              { 3824, 10, -4 },
              { -3722, 10, -4 },
              { 19554, 10, -4 },
              { 3919, 10, -4 },
              { 6368, 10, -4 },
              { 14728, 10, -4 },
              { -3247, 10, -4 },
              { -3095, 10, -4 },
              { 3652, 10, -4 },
              { 3805, 10, -4 },
              { 7178, 10, -4 },
              { -15415, 10, -4 },
              { -5008, 10, -4 },
              { 8437, 10, -4 },
              { 15004, 10, -4 },
              { 166, 10, -3 },
              { -834, 10, -3 },
              { 8119, 10, -4 },
              { -7989, 10, -4 },
              { 13278, 10, -4 },
              { 9671, 10, -4 },
              { -8641, 10, -4 },
              { 7815, 10, -4 },
              { -20807, 10, -4 },
              { -28201, 10, -4 },
              { -24552, 10, -4 },
              { 14437, 10, -4 },
              { -3249, 10, -4 },
              { -7222, 10, -4 },
              { 24186, 10, -4 },
              { 30283, 10, -4 },
              { 22616, 10, -4 },
              { -7759, 10, -4 },
              { 24347, 10, -4 },
              { 21242, 10, -4 },
              { 24038, 10, -4 },
              { 6197, 10, -4 },
              { 10338, 10, -4 },
              { 13657, 10, -4 },
              { 17243, 10, -4 },
              { 22881, 10, -4 },
              { -5846, 10, -4 },
              { -5723, 10, -4 },
              { 6222, 10, -4 },
              { 6463, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0341B33B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1215603, 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 { 45693, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10076449 9 18187088377077219186",
                  "10411042 1 18410857693732948833",
                  "117089 54 18334581295365843499",
                  "11756154 67 18410014347040126551",
                  "12166972 35 17821447984441399886",
                  "13560911 43 18260825999550266386",
                  "13631057 29 18335701599182824776",
                  "13690498 29 18411973638184933950",
                  "13811026 1 18410284839611225648",
                  "14068700 675 18335423473748121556",
                  "14114211 68 17608668423881227548",
                  "14279260 333 18262791866396264882",
                  "14955137 171 18339645672114474919",
                  "15131766 46 15695152020066665368",
                  "15890870 6 18049154477040620989",
                  "16992752 21 18411709777164535924",
                  "17686467 74 18342731932613293792",
                  "19246450 95 18059306370803985667",
                  "20554085 129 11386644182604340342",
                  "20775438 99 17618200137553859231",
                  "20775530 9 18337093631804860973",
                  "21236236 1 18265052436811989880",
                  "21267235 1 18409168818298241686",
                  "21927370 108 17967827028462402393",
                  "25269216 80 15719388452457911543",
                  "2747138 104 18413099572725815322",
                  "3388396 114 12324506637267568391",
                  "354706 132 16660640722817354087",
                  "3552219 110 18334023799519449069",
                  "484989 97 17822863098935668011",
                  "5171179 24 18130773574169027712",
                  "54039377 194 18408606972067221150",
                  "57527295 17 17530955839714438723",
                  "5969126 39 18341327817335617436",
                  "70251023 43 18335703870545297993",
                  "9896288 288 18056765329958818489"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 73758, 10, -2 },
                  { 2133, 10, -2 },
                  { 528, 10, -2 },
                  { 159, 10, -2 },
                  { 2622, 10, -2 },
                  { 666, 10, -2 },
                  { -29, 10, -2 },
                  { -3002, 10, -2 },
                  { 264, 10, -2 },
                  { -397, 10, -2 },
                  { 128, 10, -2 },
                  { -188, 10, -2 },
                  { 58, 10, -2 },
                  { 65, 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 { 1526057, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4239, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              26,
              14,
              23,
              5,
              19,
              16,
              2,
              9,
              22,
              21,
              25,
              24,
              18,
              3,
              4,
              8,
              11,
              15,
              12,
              17,
              10,
              20,
              13,
              7,
              6
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "48",
          "1 -0.18",
          "10 -0.55",
          "11 -0.66",
          "12 -0.1",
          "13 -0.2",
          "14 -0.2",
          "16 0.36",
          "17 0.28",
          "18 0.63",
          "19 0.36",
          "2 1.45",
          "20 0.3",
          "22 0.28",
          "24 0.12",
          "25 -0.01",
          "26 0.09",
          "27 0.54",
          "28 0.08",
          "29 -0.15",
          "3 -0.56",
          "30 0.3",
          "31 -0.15",
          "32 -0.15",
          "33 0.28",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "37 -0.15",
          "38 0.18",
          "39 0.1",
          "4 -0.36",
          "40 0.1",
          "41 0.1",
          "42 0.1",
          "43 0.1",
          "5 -0.57",
          "56 0.37",
          "6 -0.65",
          "60 0.15",
          "64 0.15",
          "65 0.15",
          "69 0.15",
          "7 -0.65",
          "70 0.15",
          "71 0.15",
          "72 0.15",
          "8 -0.57",
          "9 -0.85"
        }
      },
      {
        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 { 84, 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 {
          "9",
          "1 10 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "6 24 26 28 29 31 32 rings",
          "6 25 34 35 36 37 38 rings"
        }
      }
    },
    count {
      heavy-atom 38,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}