PC-Compounds ::= {
  {
    id {
      id cid 22833506
    },
    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
      },
      element {
        cl,
        cl,
        o,
        o,
        o,
        o,
        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,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        16,
        16,
        16,
        16,
        17,
        17,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        26,
        27
      },
      aid2 {
        25,
        26,
        7,
        15,
        13,
        18,
        15,
        18,
        8,
        9,
        13,
        10,
        28,
        29,
        11,
        30,
        31,
        12,
        32,
        33,
        12,
        34,
        35,
        36,
        37,
        14,
        15,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        26,
        46,
        25,
        47,
        48,
        49,
        50,
        27,
        27,
        51
      },
      order {
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -43077, 10, -4 },
              { -45665, 10, -4 },
              { 20705, 10, -4 },
              { 6146, 10, -4 },
              { 2685, 10, -4 },
              { 5863, 10, -4 },
              { 22735, 10, -4 },
              { 3046, 10, -3 },
              { 30478, 10, -4 },
              { 44732, 10, -4 },
              { 44748, 10, -4 },
              { 52265, 10, -4 },
              { 8776, 10, -4 },
              { -364, 10, -4 },
              { 736, 10, -3 },
              { 1752, 10, -4 },
              { -14935, 10, -4 },
              { 4852, 10, -4 },
              { -1168, 10, -3 },
              { 846, 10, -4 },
              { 13279, 10, -4 },
              { -22467, 10, -4 },
              { -21308, 10, -4 },
              { -23858, 10, -4 },
              { -35212, 10, -4 },
              { -36371, 10, -4 },
              { -42745, 10, -4 },
              { 31033, 10, -4 },
              { 25393, 10, -4 },
              { 25374, 10, -4 },
              { 30889, 10, -4 },
              { 44477, 10, -4 },
              { 50112, 10, -4 },
              { 50139, 10, -4 },
              { 44489, 10, -4 },
              { 53745, 10, -4 },
              { 62221, 10, -4 },
              { -13471, 10, -4 },
              { -10999, 10, -4 },
              { 10503, 10, -4 },
              { -6421, 10, -4 },
              { -2011, 10, -4 },
              { 14035, 10, -4 },
              { 22907, 10, -4 },
              { 11836, 10, -4 },
              { -17514, 10, -4 },
              { -15472, 10, -4 },
              { -26222, 10, -4 },
              { -22409, 10, -4 },
              { -32613, 10, -4 },
              { -53589, 10, -4 }
            },
            y {
              { -683, 10, -4 },
              { -17538, 10, -4 },
              { -21909, 10, -4 },
              { 10255, 10, -4 },
              { -35789, 10, -4 },
              { 14808, 10, -4 },
              { -7879, 10, -4 },
              { -1752, 10, -4 },
              { -6576, 10, -4 },
              { -7176, 10, -4 },
              { -11967, 10, -4 },
              { -5544, 10, -4 },
              { -2875, 10, -4 },
              { -12417, 10, -4 },
              { -24765, 10, -4 },
              { 32841, 10, -4 },
              { -11319, 10, -4 },
              { 1841, 10, -3 },
              { 33569, 10, -4 },
              { 41555, 10, -4 },
              { 38211, 10, -4 },
              { -1457, 10, -3 },
              { -7024, 10, -4 },
              { 28869, 10, -4 },
              { -5981, 10, -4 },
              { -13525, 10, -4 },
              { -9231, 10, -4 },
              { 9148, 10, -4 },
              { -3916, 10, -4 },
              { -12096, 10, -4 },
              { 3952, 10, -4 },
              { -17783, 10, -4 },
              { -1942, 10, -4 },
              { -10086, 10, -4 },
              { -22846, 10, -4 },
              { 5127, 10, -4 },
              { -10038, 10, -4 },
              { 43864, 10, -4 },
              { 27467, 10, -4 },
              { 41961, 10, -4 },
              { 37673, 10, -4 },
              { 51843, 10, -4 },
              { 32728, 10, -4 },
              { 3716, 10, -3 },
              { 48801, 10, -4 },
              { -17893, 10, -4 },
              { -4501, 10, -4 },
              { 35741, 10, -4 },
              { 18887, 10, -4 },
              { 28506, 10, -4 },
              { -8413, 10, -4 }
            },
            z {
              { 27476, 10, -4 },
              { -23729, 10, -4 },
              { -1015, 10, -4 },
              { 5445, 10, -4 },
              { -3938, 10, -4 },
              { -17287, 10, -4 },
              { 1676, 10, -4 },
              { -10108, 10, -4 },
              { 14884, 10, -4 },
              { -11056, 10, -4 },
              { 13722, 10, -4 },
              { 2107, 10, -4 },
              { 2626, 10, -4 },
              { 738, 10, -4 },
              { -1637, 10, -4 },
              { -1321, 10, -4 },
              { 1114, 10, -4 },
              { -5611, 10, -4 },
              { 6356, 10, -4 },
              { -13984, 10, -4 },
              { 7353, 10, -4 },
              { -10168, 10, -4 },
              { 12754, 10, -4 },
              { -1529, 10, -4 },
              { 13112, 10, -4 },
              { -9809, 10, -4 },
              { 1831, 10, -4 },
              { -9031, 10, -4 },
              { -19597, 10, -4 },
              { 22879, 10, -4 },
              { 17963, 10, -4 },
              { -13836, 10, -4 },
              { -19041, 10, -4 },
              { 23077, 10, -4 },
              { 12349, 10, -4 },
              { 417, 10, -3 },
              { 1232, 10, -4 },
              { 9712, 10, -4 },
              { 15454, 10, -4 },
              { -19168, 10, -4 },
              { -21202, 10, -4 },
              { -11519, 10, -4 },
              { 1681, 10, -3 },
              { 222, 10, -3 },
              { 976, 10, -3 },
              { -19272, 10, -4 },
              { 21587, 10, -4 },
              { -9704, 10, -4 },
              { -5728, 10, -4 },
              { 5038, 10, -4 },
              { 211, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "015C696200000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 577387, 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 { 3553, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10006869 2 17831867846243695721",
                  "10162869 55 18341907295046037187",
                  "104564 63 18336832978755787052",
                  "10930396 42 17833786738973681002",
                  "11578080 2 17413556529415090507",
                  "12156800 1 17249996495667020153",
                  "12160290 23 17975978656972637100",
                  "12166972 35 18199735011934304911",
                  "12293681 4 18042428909544675995",
                  "12422481 6 17979386091184266257",
                  "12553582 1 18409738365031162515",
                  "12633257 1 18043275572416922595",
                  "12788726 201 18260827052038676658",
                  "13009979 54 17845097436226117331",
                  "13134695 92 18187921828312603789",
                  "13140716 1 18193565681817840283",
                  "133893 2 18121503724182576089",
                  "13911987 19 18260547857283808286",
                  "13965767 371 17484832349622205275",
                  "14081887 123 18198054781603886424",
                  "14347329 18 15938625491615284607",
                  "14790565 3 18338817687697348384",
                  "14955137 171 18194711295413633258",
                  "1601671 61 18340218413781116898",
                  "16752209 62 18336544933038542542",
                  "17357779 13 18339065043326674709",
                  "17980427 23 17774443900844994705",
                  "1813 80 18341059570346573166",
                  "20587220 17 16689364107063776569",
                  "20600515 1 18200885079505739890",
                  "20691752 17 18413388739662496434",
                  "20739085 24 18337409217343628608",
                  "21041028 32 18262250970698468937",
                  "21197605 99 17764323743433633881",
                  "21304303 282 17099997756029550909",
                  "2132832 1 17988074621361640337",
                  "21641784 216 18115038415612590284",
                  "22149856 69 16266913259059887947",
                  "23419403 2 17827600873207076676",
                  "23558518 356 17684919207490666042",
                  "238 59 17974270312946504343",
                  "3380486 145 18269837519362531777",
                  "352729 6 17690557485805897146",
                  "469060 322 18410858737341183553",
                  "5171179 24 18200293520512189016",
                  "5895379 119 17201671958787887961",
                  "7164475 11 18263919939566602206",
                  "7471813 234 18199174247876352141",
                  "7495541 125 17823144586834132083",
                  "81228 2 17972319508065898681"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 53591, 10, -2 },
                  { 843, 10, -2 },
                  { 452, 10, -2 },
                  { 183, 10, -2 },
                  { 123, 10, -2 },
                  { 579, 10, -2 },
                  { 27, 10, -2 },
                  { -567, 10, -2 },
                  { 85, 10, -2 },
                  { -1, 10, -2 },
                  { -108, 10, -2 },
                  { -197, 10, -2 },
                  { -2, 10, -1 },
                  { -113, 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 { 1125037, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3047, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              39,
              47,
              48,
              35,
              46,
              41,
              18,
              7,
              44,
              21,
              51,
              6,
              31,
              45,
              42,
              49,
              52,
              28,
              15,
              50,
              19,
              32,
              17,
              10,
              14,
              30,
              27,
              36,
              8,
              34,
              23,
              29,
              38,
              9,
              12,
              25,
              22,
              11,
              26,
              4,
              33,
              16,
              3,
              40,
              1,
              37,
              24,
              13,
              20,
              5,
              43
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "21",
          "1 -0.18",
          "13 -0.06",
          "14 -0.01",
          "15 0.71",
          "16 0.06",
          "17 0.03",
          "18 0.66",
          "2 -0.18",
          "22 -0.15",
          "23 -0.15",
          "25 0.18",
          "26 0.18",
          "27 -0.15",
          "3 -0.43",
          "4 -0.23",
          "46 0.15",
          "47 0.15",
          "5 -0.57",
          "51 0.15",
          "6 -0.57",
          "7 0.42"
        }
      },
      {
        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 { 62, 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 {
          "7",
          "1 24 hydrophobe",
          "1 5 acceptor",
          "1 6 acceptor",
          "3 16 20 21 hydrophobe",
          "5 3 7 13 14 15 rings",
          "6 17 22 23 25 26 27 rings",
          "6 7 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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 1
    }
  }
}