PC-Compounds ::= {
  {
    id {
      id cid 53335014
    },
    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
      },
      element {
        cl,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        14,
        16,
        16,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        28,
        29,
        29,
        29,
        30,
        30,
        30
      },
      aid2 {
        26,
        18,
        29,
        15,
        21,
        30,
        17,
        8,
        11,
        12,
        15,
        16,
        36,
        9,
        13,
        17,
        20,
        38,
        13,
        14,
        17,
        31,
        32,
        15,
        33,
        34,
        35,
        18,
        19,
        22,
        21,
        37,
        24,
        25,
        23,
        23,
        39,
        40,
        26,
        41,
        27,
        42,
        28,
        28,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -99565, 10, -4 },
              { 51365, 10, -4 },
              { 22629, 10, -4 },
              { 67043, 10, -4 },
              { -30496, 10, -4 },
              { -11846, 10, -4 },
              { 32232, 10, -4 },
              { -5924, 10, -4 },
              { 6854, 10, -4 },
              { -48811, 10, -4 },
              { -3054, 10, -4 },
              { -2651, 10, -3 },
              { 8776, 10, -4 },
              { -6729, 10, -4 },
              { 21445, 10, -4 },
              { 45792, 10, -4 },
              { -35215, 10, -4 },
              { 55089, 10, -4 },
              { 49809, 10, -4 },
              { -59799, 10, -4 },
              { 63126, 10, -4 },
              { 68406, 10, -4 },
              { 72424, 10, -4 },
              { -72685, 10, -4 },
              { -57891, 10, -4 },
              { -83664, 10, -4 },
              { -6887, 10, -3 },
              { -81756, 10, -4 },
              { 47018, 10, -4 },
              { 80807, 10, -4 },
              { -29334, 10, -4 },
              { -27434, 10, -4 },
              { -3806, 10, -4 },
              { -17445, 10, -4 },
              { -1578, 10, -4 },
              { 30111, 10, -4 },
              { 43186, 10, -4 },
              { -51027, 10, -4 },
              { 757, 10, -2 },
              { 82914, 10, -4 },
              { -7417, 10, -3 },
              { -48246, 10, -4 },
              { -67398, 10, -4 },
              { -90217, 10, -4 },
              { 55195, 10, -4 },
              { 38441, 10, -4 },
              { 43984, 10, -4 },
              { 83626, 10, -4 },
              { 87305, 10, -4 },
              { 8215, 10, -3 }
            },
            y {
              { -2295, 10, -4 },
              { 25665, 10, -4 },
              { -14434, 10, -4 },
              { -26984, 10, -4 },
              { -1185, 10, -4 },
              { 8726, 10, -4 },
              { 6182, 10, -4 },
              { 20331, 10, -4 },
              { 17677, 10, -4 },
              { 3328, 10, -4 },
              { -1658, 10, -4 },
              { 8404, 10, -4 },
              { 4254, 10, -4 },
              { -15568, 10, -4 },
              { -2108, 10, -4 },
              { 2797, 10, -4 },
              { 2944, 10, -4 },
              { 12609, 10, -4 },
              { -10508, 10, -4 },
              { -771, 10, -4 },
              { -14001, 10, -4 },
              { 9116, 10, -4 },
              { -4188, 10, -4 },
              { 388, 10, -4 },
              { -6033, 10, -4 },
              { -3713, 10, -4 },
              { -10137, 10, -4 },
              { -8975, 10, -4 },
              { 2999, 10, -3 },
              { -29854, 10, -4 },
              { 18739, 10, -4 },
              { 2304, 10, -4 },
              { -22206, 10, -4 },
              { -17, 10, -1 },
              { -18913, 10, -4 },
              { 16076, 10, -4 },
              { -18648, 10, -4 },
              { 7053, 10, -4 },
              { 16715, 10, -4 },
              { -6203, 10, -4 },
              { 449, 10, -3 },
              { -7247, 10, -4 },
              { -14236, 10, -4 },
              { -12213, 10, -4 },
              { 2923, 10, -3 },
              { 24106, 10, -4 },
              { 40468, 10, -4 },
              { -27564, 10, -4 },
              { -24876, 10, -4 },
              { -40635, 10, -4 }
            },
            z {
              { 3531, 10, -4 },
              { -5333, 10, -4 },
              { 7405, 10, -4 },
              { -574, 10, -4 },
              { -7046, 10, -4 },
              { 11285, 10, -4 },
              { 1629, 10, -4 },
              { 8038, 10, -4 },
              { 5551, 10, -4 },
              { 7011, 10, -4 },
              { 10963, 10, -4 },
              { 14707, 10, -4 },
              { 7298, 10, -4 },
              { 14069, 10, -4 },
              { 5442, 10, -4 },
              { -68, 10, -3 },
              { 3498, 10, -4 },
              { -4125, 10, -4 },
              { 513, 10, -4 },
              { -549, 10, -4 },
              { -1739, 10, -4 },
              { -6375, 10, -4 },
              { -5179, 10, -4 },
              { 4665, 10, -4 },
              { -13326, 10, -4 },
              { -2899, 10, -4 },
              { -20889, 10, -4 },
              { -15677, 10, -4 },
              { -18206, 10, -4 },
              { -3011, 10, -4 },
              { 16982, 10, -4 },
              { 23742, 10, -4 },
              { 5865, 10, -4 },
              { 15667, 10, -4 },
              { 23135, 10, -4 },
              { 498, 10, -4 },
              { 3081, 10, -4 },
              { 16221, 10, -4 },
              { -9051, 10, -4 },
              { -7061, 10, -4 },
              { 14632, 10, -4 },
              { -1805, 10, -3 },
              { -30839, 10, -4 },
              { -21684, 10, -4 },
              { -25444, 10, -4 },
              { -21615, 10, -4 },
              { -17453, 10, -4 },
              { -13344, 10, -4 },
              { 4267, 10, -4 },
              { -1646, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.06.29"
                },
                value sval "032DD3E600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 958101, 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 { 45673, 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 8358258155396416785",
                  "10299344 5 18131632288143408343",
                  "11135926 11 18187090520872523307",
                  "11386260 185 18040438811121732988",
                  "11524674 6 14045739348943085317",
                  "12082328 90 18334858308382606133",
                  "13540713 4 17899985120987873161",
                  "13673619 4 16128654163405307619",
                  "14068700 675 17489590073716608441",
                  "14347424 109 9007065656137467196",
                  "150020 25 17531247266678980211",
                  "15183329 4 18411415120474582355",
                  "15198563 99 17458903726134552053",
                  "15840311 113 18041283252561567605",
                  "18335252 114 18113616807028199308",
                  "20105231 36 18411983590479461147",
                  "2026 5 18199468753943055870",
                  "20554085 129 15140674804306789880",
                  "21150785 3 18411699902908264481",
                  "21267235 1 18059855087135509201",
                  "21315759 40 18060423499506602626",
                  "21521239 73 18411136918547846554",
                  "21591340 7 11025799812850881753",
                  "21779490 71 17896883355890089324",
                  "22002106 203 18194677065801709682",
                  "22956985 138 16770443344214248502",
                  "23522609 53 17843714189984290625",
                  "23559900 14 18334303089401953728",
                  "23576562 1 17604711222288931919",
                  "249057 25 18201732734172729232",
                  "3178227 256 12103845669878532867",
                  "335352 9 18334021575870926022",
                  "3633792 109 18187366506205542320",
                  "439807 62 18272932717519403126",
                  "5219985 9 17775566446905151897",
                  "5283156 175 18202565068305120626",
                  "5470011 282 18408885169999131111",
                  "5758199 1 10881402024068588033",
                  "58902169 19 18412260670633113277",
                  "6081469 158 17603866676830761438",
                  "6126387 218 11743844652009935787"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 57087, 10, -2 },
                  { 3055, 10, -2 },
                  { 23, 10, -1 },
                  { 141, 10, -2 },
                  { 3156, 10, -2 },
                  { 13, 10, -2 },
                  { 39, 10, -2 },
                  { -1129, 10, -2 },
                  { 1118, 10, -2 },
                  { -712, 10, -2 },
                  { 57, 10, -2 },
                  { 183, 10, -2 },
                  { 13, 10, -2 },
                  { -212, 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 { 1209724, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3197, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.06.29"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              49,
              11,
              38,
              47,
              53,
              15,
              19,
              16,
              43,
              37,
              25,
              24,
              17,
              30,
              32,
              52,
              50,
              36,
              44,
              31,
              3,
              5,
              29,
              26,
              46,
              51,
              48,
              28,
              42,
              18,
              41,
              21,
              7,
              27,
              6,
              40,
              35,
              34,
              33,
              10,
              8,
              23,
              13,
              12,
              45,
              39,
              20,
              54,
              14,
              22,
              4,
              9,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "39",
          "1 -0.18",
          "10 -0.55",
          "11 -0.33",
          "12 0.32",
          "13 0.14",
          "14 0.18",
          "15 0.72",
          "16 0.12",
          "17 0.57",
          "18 0.08",
          "19 -0.15",
          "2 -0.36",
          "20 0.12",
          "21 0.08",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 0.18",
          "27 -0.15",
          "28 -0.15",
          "29 0.28",
          "3 -0.57",
          "30 0.28",
          "36 0.37",
          "37 0.15",
          "38 0.37",
          "39 0.15",
          "4 -0.36",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "5 -0.57",
          "6 0.31",
          "7 -0.55",
          "8 -0.42",
          "9 -0.23"
        }
      },
      {
        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 { 9, 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 {
          "9",
          "1 10 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 7 donor",
          "5 6 8 9 11 13 rings",
          "6 16 18 19 21 22 23 rings",
          "6 20 24 25 26 27 28 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      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 6
    }
  }
}