PC-Compounds ::= {
  {
    id {
      id cid 71949
    },
    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
      },
      element {
        br,
        cl,
        s,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        21,
        23,
        16,
        21,
        14,
        15,
        16,
        6,
        14,
        15,
        17,
        19,
        9,
        10,
        14,
        28,
        11,
        29,
        30,
        12,
        31,
        32,
        13,
        33,
        34,
        13,
        35,
        36,
        37,
        38,
        17,
        18,
        39,
        40,
        19,
        20,
        22,
        21,
        41,
        23,
        24,
        25,
        26,
        42,
        27,
        43,
        27,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        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,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -2825, 10, -4 },
              { -22042, 10, -4 },
              { 11796, 10, -4 },
              { 10124, 10, -4 },
              { 25366, 10, -4 },
              { 14251, 10, -4 },
              { -1899, 10, -3 },
              { 32807, 10, -4 },
              { 41166, 10, -4 },
              { 41825, 10, -4 },
              { 51005, 10, -4 },
              { 51664, 10, -4 },
              { 59899, 10, -4 },
              { 22911, 10, -4 },
              { 5332, 10, -4 },
              { 3141, 10, -4 },
              { -7333, 10, -4 },
              { -10578, 10, -4 },
              { -20538, 10, -4 },
              { -13634, 10, -4 },
              { -2479, 10, -4 },
              { -3333, 10, -3 },
              { -3489, 10, -3 },
              { -4387, 10, -3 },
              { -47072, 10, -4 },
              { -56052, 10, -4 },
              { -57653, 10, -4 },
              { 274, 10, -2 },
              { 34602, 10, -4 },
              { 46775, 10, -4 },
              { 47557, 10, -4 },
              { 3619, 10, -3 },
              { 45458, 10, -4 },
              { 57239, 10, -4 },
              { 58376, 10, -4 },
              { 4616, 10, -3 },
              { 66477, 10, -4 },
              { 66369, 10, -4 },
              { -8744, 10, -4 },
              { -6704, 10, -4 },
              { -23655, 10, -4 },
              { -42761, 10, -4 },
              { -48483, 10, -4 },
              { -64293, 10, -4 },
              { -67139, 10, -4 }
            },
            y {
              { -4652, 10, -3 },
              { 10556, 10, -4 },
              { -184, 10, -2 },
              { 8158, 10, -4 },
              { 23833, 10, -4 },
              { 29689, 10, -4 },
              { 17261, 10, -4 },
              { 1187, 10, -4 },
              { 7715, 10, -4 },
              { -5272, 10, -4 },
              { -2228, 10, -4 },
              { -15148, 10, -4 },
              { -8644, 10, -4 },
              { 10984, 10, -4 },
              { 20232, 10, -4 },
              { -3854, 10, -4 },
              { 21334, 10, -4 },
              { -5432, 10, -4 },
              { 5327, 10, -4 },
              { -19499, 10, -4 },
              { -27554, 10, -4 },
              { 2325, 10, -4 },
              { 4386, 10, -4 },
              { -2669, 10, -4 },
              { 1431, 10, -4 },
              { -5625, 10, -4 },
              { -3575, 10, -4 },
              { -6516, 10, -4 },
              { 11676, 10, -4 },
              { 16267, 10, -4 },
              { 2627, 10, -4 },
              { -10219, 10, -4 },
              { -10044, 10, -4 },
              { 2885, 10, -4 },
              { -19039, 10, -4 },
              { -23718, 10, -4 },
              { -1015, 10, -4 },
              { -16155, 10, -4 },
              { 31789, 10, -4 },
              { 15624, 10, -4 },
              { -23513, 10, -4 },
              { -4292, 10, -4 },
              { 297, 10, -3 },
              { -9518, 10, -4 },
              { -5876, 10, -4 }
            },
            z {
              { -8044, 10, -4 },
              { 24153, 10, -4 },
              { -5463, 10, -4 },
              { -6226, 10, -4 },
              { -3267, 10, -4 },
              { -8806, 10, -4 },
              { -10821, 10, -4 },
              { 4032, 10, -4 },
              { 15175, 10, -4 },
              { -6624, 10, -4 },
              { 21322, 10, -4 },
              { -37, 10, -3 },
              { 10711, 10, -4 },
              { -2101, 10, -4 },
              { -10858, 10, -4 },
              { -6379, 10, -4 },
              { -18474, 10, -4 },
              { -7143, 10, -4 },
              { -6245, 10, -4 },
              { -8092, 10, -4 },
              { -7373, 10, -4 },
              { 717, 10, -4 },
              { 14398, 10, -4 },
              { -6892, 10, -4 },
              { 20516, 10, -4 },
              { -774, 10, -4 },
              { 1293, 10, -3 },
              { 9561, 10, -4 },
              { 23025, 10, -4 },
              { 11181, 10, -4 },
              { -11681, 10, -4 },
              { -14577, 10, -4 },
              { 26657, 10, -4 },
              { 28744, 10, -4 },
              { -811, 10, -3 },
              { 3696, 10, -4 },
              { 6369, 10, -4 },
              { 15381, 10, -4 },
              { -21448, 10, -4 },
              { -2782, 10, -3 },
              { -8975, 10, -4 },
              { -17582, 10, -4 },
              { 31185, 10, -4 },
              { -668, 10, -3 },
              { 17692, 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 "0001190D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 723457, 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 { 48254, 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 18270410387239724646",
                  "10366900 7 17313106336685862401",
                  "10692045 39 16773523174814668798",
                  "1100329 8 18340484585684058215",
                  "11115154 58 16767561816153809815",
                  "11578080 2 17983293730013988417",
                  "11796584 16 16153427225161880835",
                  "12035758 1 18412258433256026578",
                  "12422481 6 18411420596462828847",
                  "12553582 1 18261662732420473662",
                  "12633257 1 18342172306342177348",
                  "13140716 1 18264766743370403126",
                  "13540713 5 18049436243256442918",
                  "13583140 156 17458889501476698759",
                  "13965767 371 16982975647460006265",
                  "14178342 30 18196098746144490093",
                  "14341114 328 17417820560335892025",
                  "14787075 74 17560798849177926283",
                  "14840074 17 18334857225217469210",
                  "14955137 171 18408611353001869346",
                  "15420108 30 18128530479821306975",
                  "16110190 28 18337104674819886976",
                  "16728300 4 17461696442840742226",
                  "17349148 13 18340778112760572201",
                  "1813 80 17675924279437453852",
                  "19591789 44 18266737979036188198",
                  "20028762 73 18272367611651415655",
                  "20197701 30 18059852848708903151",
                  "20261772 1 18408036321337118850",
                  "20511986 3 17846215498329146121",
                  "20739085 24 18267880384169916238",
                  "21033648 29 18128231468250488576",
                  "21304303 64 12175622910449103803",
                  "21637258 2 15791723109928908512",
                  "22182313 1 18194116322268001286",
                  "22956985 138 17900263000719221594",
                  "23184049 59 18408606988977649069",
                  "23559900 14 15936699267307332117",
                  "23569917 315 18271806865143272439",
                  "25147074 1 18194117653992718924",
                  "2838139 119 14908173123490045616",
                  "392239 28 17703234035226939707",
                  "4340502 62 17989215845564426811",
                  "465052 167 17967823763917901355",
                  "5104073 3 18267585891152385667",
                  "513202 73 17971190327374085738",
                  "56633871 153 18410567366939865454",
                  "58807428 26 18413669110426514270",
                  "7064713 232 18273219720256082923"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 54738, 10, -2 },
                  { 1165, 10, -2 },
                  { 337, 10, -2 },
                  { 187, 10, -2 },
                  { 201, 10, -2 },
                  { 376, 10, -2 },
                  { -93, 10, -2 },
                  { 57, 10, -2 },
                  { -737, 10, -2 },
                  { 79, 10, -2 },
                  { 161, 10, -2 },
                  { -46, 10, -2 },
                  { -93, 10, -2 },
                  { -47, 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 { 1170172, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3079, 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 "2010.05.05"
            },
            value ivec {
              1,
              6,
              8,
              11,
              3,
              5,
              10,
              4,
              7,
              2,
              9
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "27",
          "1 -0.06",
          "14 0.01",
          "15 0.01",
          "16 -0.04",
          "17 0.43",
          "18 -0.09",
          "19 0.45",
          "2 -0.18",
          "20 -0.15",
          "21 0.1",
          "22 0.09",
          "23 0.18",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "3 -0.08",
          "4 0.38",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "5 -0.34",
          "6 -0.34",
          "7 -0.7",
          "8 0.18"
        }
      },
      {
        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 { 34, 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 1 hydrophobe",
          "1 7 acceptor",
          "3 4 5 14 cation",
          "3 4 6 15 cation",
          "5 3 16 18 20 21 rings",
          "5 4 5 6 14 15 rings",
          "6 22 23 24 25 26 27 rings",
          "6 8 9 10 11 12 13 rings",
          "7 4 7 15 16 17 18 19 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
    }
  }
}