PC-Compounds ::= {
  {
    id {
      id cid 67502290
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        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,
        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,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        29,
        29
      },
      aid2 {
        20,
        27,
        28,
        29,
        23,
        8,
        9,
        32,
        13,
        14,
        34,
        13,
        15,
        23,
        49,
        50,
        11,
        12,
        10,
        30,
        31,
        16,
        17,
        15,
        23,
        13,
        33,
        18,
        19,
        35,
        24,
        36,
        25,
        37,
        21,
        38,
        22,
        39,
        21,
        22,
        40,
        41,
        26,
        42,
        26,
        43,
        46,
        28,
        44,
        45,
        47,
        48,
        51,
        52,
        53
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { -64086, 10, -4 },
              { -91658, 10, -4 },
              { 37965, 10, -4 },
              { 36586, 10, -4 },
              { -10082, 10, -4 },
              { -2281, 10, -4 },
              { 34767, 10, -4 },
              { 2376, 10, -3 },
              { 3983, 10, -3 },
              { 54362, 10, -4 },
              { 21269, 10, -4 },
              { 13246, 10, -4 },
              { 527, 10, -4 },
              { -2373, 10, -3 },
              { 8191, 10, -4 },
              { 58972, 10, -4 },
              { 63344, 10, -4 },
              { -28995, 10, -4 },
              { -32027, 10, -4 },
              { -50853, 10, -4 },
              { -42556, 10, -4 },
              { -45589, 10, -4 },
              { 31842, 10, -4 },
              { 72562, 10, -4 },
              { 76936, 10, -4 },
              { 81545, 10, -4 },
              { -73041, 10, -4 },
              { -86558, 10, -4 },
              { -104251, 10, -4 },
              { 37176, 10, -4 },
              { 3407, 10, -3 },
              { 44123, 10, -4 },
              { 14638, 10, -4 },
              { -7204, 10, -4 },
              { 5607, 10, -4 },
              { 52083, 10, -4 },
              { 59884, 10, -4 },
              { -23005, 10, -4 },
              { -28043, 10, -4 },
              { -46598, 10, -4 },
              { -51643, 10, -4 },
              { 76154, 10, -4 },
              { 83931, 10, -4 },
              { -69531, 10, -4 },
              { -74016, 10, -4 },
              { 92128, 10, -4 },
              { -93497, 10, -4 },
              { -85467, 10, -4 },
              { 29836, 10, -4 },
              { 42004, 10, -4 },
              { -103325, 10, -4 },
              { -111604, 10, -4 },
              { -1077, 10, -2 }
            },
            y {
              { 4489, 10, -4 },
              { 5115, 10, -4 },
              { -35641, 10, -4 },
              { -1888, 10, -4 },
              { 5644, 10, -4 },
              { -16631, 10, -4 },
              { -33422, 10, -4 },
              { -6893, 10, -4 },
              { 12187, 10, -4 },
              { 14475, 10, -4 },
              { -20542, 10, -4 },
              { 1893, 10, -4 },
              { -3433, 10, -4 },
              { 5356, 10, -4 },
              { -24864, 10, -4 },
              { 16764, 10, -4 },
              { 14327, 10, -4 },
              { -5493, 10, -4 },
              { 15919, 10, -4 },
              { 4783, 10, -4 },
              { -5779, 10, -4 },
              { 15634, 10, -4 },
              { -30238, 10, -4 },
              { 18906, 10, -4 },
              { 16469, 10, -4 },
              { 18758, 10, -4 },
              { 1116, 10, -3 },
              { 4304, 10, -4 },
              { -1363, 10, -4 },
              { 16144, 10, -4 },
              { 17933, 10, -4 },
              { -8466, 10, -4 },
              { 12621, 10, -4 },
              { 13961, 10, -4 },
              { -35393, 10, -4 },
              { 16883, 10, -4 },
              { 12533, 10, -4 },
              { -13834, 10, -4 },
              { 24463, 10, -4 },
              { -14225, 10, -4 },
              { 24179, 10, -4 },
              { 20683, 10, -4 },
              { 16348, 10, -4 },
              { 10795, 10, -4 },
              { 21576, 10, -4 },
              { 20423, 10, -4 },
              { 9169, 10, -4 },
              { -6252, 10, -4 },
              { -29169, 10, -4 },
              { -40162, 10, -4 },
              { -12003, 10, -4 },
              { 3355, 10, -4 },
              { -395, 10, -4 }
            },
            z {
              { -4621, 10, -4 },
              { -952, 10, -3 },
              { 8167, 10, -4 },
              { 748, 10, -4 },
              { 8324, 10, -4 },
              { 5061, 10, -4 },
              { -14432, 10, -4 },
              { 2157, 10, -4 },
              { 1601, 10, -4 },
              { -847, 10, -4 },
              { 1237, 10, -4 },
              { 4529, 10, -4 },
              { 5895, 10, -4 },
              { 5052, 10, -4 },
              { 2748, 10, -4 },
              { -13811, 10, -4 },
              { 9824, 10, -4 },
              { -1958, 10, -4 },
              { 8813, 10, -4 },
              { -1448, 10, -4 },
              { -5208, 10, -4 },
              { 5563, 10, -4 },
              { -1206, 10, -4 },
              { -16104, 10, -4 },
              { 7532, 10, -4 },
              { -5432, 10, -4 },
              { 4262, 10, -4 },
              { 3733, 10, -4 },
              { -10657, 10, -4 },
              { 11491, 10, -4 },
              { -5771, 10, -4 },
              { -907, 10, -4 },
              { 5342, 10, -4 },
              { 13405, 10, -4 },
              { 2139, 10, -4 },
              { -22216, 10, -4 },
              { 19969, 10, -4 },
              { -5396, 10, -4 },
              { 14226, 10, -4 },
              { -10723, 10, -4 },
              { 8436, 10, -4 },
              { -26199, 10, -4 },
              { 1584, 10, -3 },
              { 14649, 10, -4 },
              { 994, 10, -4 },
              { -7219, 10, -4 },
              { 10676, 10, -4 },
              { 648, 10, -3 },
              { -22218, 10, -4 },
              { -16698, 10, -4 },
              { -8272, 10, -4 },
              { -4066, 10, -4 },
              { -20986, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "040600D200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 117534, 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 { 55825, 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 17458064884624577609",
                  "10165383 225 18409166636876861460",
                  "10411042 1 17833268624316854146",
                  "10595046 47 18271244920168980025",
                  "10666366 153 11959734837785654369",
                  "12342043 65 13119373268023584704",
                  "12592606 108 9439401320418275953",
                  "13150687 139 18202573882285173798",
                  "13540713 4 18190486955198704570",
                  "13540713 5 17771922536357737544",
                  "14117953 113 18334585655190140156",
                  "14118638 360 18271528607059350193",
                  "14142895 15 18409166640939285151",
                  "15183329 4 16702031867998631628",
                  "15961568 22 18113338600569444188",
                  "18335252 98 18408610288462137451",
                  "20157964 124 18335984190481910290",
                  "20554085 129 18059846291200756010",
                  "21033648 29 17095521739045853655",
                  "21049683 271 18342736339229517353",
                  "21792934 111 11530480047904451063",
                  "23522609 53 17773616965855772937",
                  "24771293 8 18113902642035324221",
                  "3411729 13 18333732408391660210",
                  "4073 2 18259990383666870947",
                  "4149490 64 18260831475164551571",
                  "45377200 153 15912756306976040439",
                  "5385378 56 18335420150218660594",
                  "5758199 1 18412266146542627680",
                  "6058803 2 17697606493981068209",
                  "6327066 14 18336271258007226260"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 55927, 10, -2 },
                  { 2883, 10, -2 },
                  { 302, 10, -2 },
                  { 11, 10, -1 },
                  { 4397, 10, -2 },
                  { 349, 10, -2 },
                  { -27, 10, -2 },
                  { -1923, 10, -2 },
                  { -824, 10, -2 },
                  { -639, 10, -2 },
                  { -18, 10, -2 },
                  { -78, 10, -2 },
                  { -18, 10, -2 },
                  { -106, 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 { 1191954, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3094, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              32,
              21,
              50,
              14,
              11,
              40,
              49,
              20,
              47,
              24,
              43,
              25,
              22,
              42,
              6,
              12,
              33,
              37,
              18,
              51,
              48,
              19,
              23,
              17,
              39,
              15,
              38,
              28,
              34,
              4,
              10,
              35,
              29,
              16,
              46,
              8,
              26,
              44,
              9,
              52,
              13,
              3,
              27,
              36,
              41,
              2,
              7,
              5,
              30,
              31,
              45
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "44",
          "1 -0.36",
          "10 -0.14",
          "11 0.09",
          "12 -0.15",
          "13 0.41",
          "14 0.1",
          "15 0.16",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.56",
          "20 0.08",
          "21 -0.15",
          "22 -0.15",
          "23 0.54",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 0.28",
          "28 0.28",
          "29 0.28",
          "3 -0.57",
          "32 0.4",
          "33 0.15",
          "34 0.4",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.87",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "46 0.15",
          "49 0.37",
          "5 -0.6",
          "50 0.37",
          "6 -0.62",
          "7 -0.8",
          "8 0.1",
          "9 0.51"
        }
      },
      {
        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 { 1, 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 {
          "11",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "1 5 donor",
          "1 7 donor",
          "3 5 6 13 cation",
          "6 10 16 17 24 25 26 rings",
          "6 14 18 19 20 21 22 rings",
          "6 6 8 11 12 13 15 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 21
    }
  }
}