PC-Compounds ::= {
  {
    id {
      id cid 20959262
    },
    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,
        s,
        o,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        4,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28
      },
      aid2 {
        29,
        5,
        6,
        8,
        24,
        18,
        19,
        19,
        9,
        15,
        41,
        17,
        42,
        10,
        11,
        30,
        12,
        31,
        32,
        13,
        33,
        34,
        14,
        35,
        36,
        14,
        37,
        38,
        39,
        40,
        16,
        17,
        18,
        20,
        19,
        21,
        22,
        43,
        23,
        44,
        23,
        45,
        46,
        25,
        26,
        27,
        47,
        28,
        48,
        29,
        49,
        29,
        50
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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 {
              { -59726, 10, -4 },
              { -11593, 10, -4 },
              { 32625, 10, -4 },
              { 16408, 10, -4 },
              { -16859, 10, -4 },
              { -4463, 10, -4 },
              { 5192, 10, -4 },
              { -2417, 10, -4 },
              { 7411, 10, -4 },
              { -497, 10, -4 },
              { 3619, 10, -4 },
              { -15573, 10, -4 },
              { -11473, 10, -4 },
              { -19008, 10, -4 },
              { 13823, 10, -4 },
              { 27688, 10, -4 },
              { 10719, 10, -4 },
              { 36551, 10, -4 },
              { 19842, 10, -4 },
              { 32683, 10, -4 },
              { 49771, 10, -4 },
              { 45908, 10, -4 },
              { 5444, 10, -3 },
              { -25153, 10, -4 },
              { -3645, 10, -3 },
              { -2455, 10, -3 },
              { -47141, 10, -4 },
              { -35241, 10, -4 },
              { -46536, 10, -4 },
              { 17931, 10, -4 },
              { 2873, 10, -4 },
              { 1586, 10, -4 },
              { 861, 10, -3 },
              { 7211, 10, -4 },
              { -19493, 10, -4 },
              { -20584, 10, -4 },
              { -13598, 10, -4 },
              { -15294, 10, -4 },
              { -298, 10, -2 },
              { -1652, 10, -3 },
              { -4576, 10, -4 },
              { -742, 10, -3 },
              { 26424, 10, -4 },
              { 56376, 10, -4 },
              { 49459, 10, -4 },
              { 64667, 10, -4 },
              { -37094, 10, -4 },
              { -15813, 10, -4 },
              { -5587, 10, -3 },
              { -34621, 10, -4 }
            },
            y {
              { 8827, 10, -4 },
              { -24167, 10, -4 },
              { -19658, 10, -4 },
              { -32068, 10, -4 },
              { -3273, 10, -3 },
              { -29914, 10, -4 },
              { 12324, 10, -4 },
              { -1176, 10, -3 },
              { 25289, 10, -4 },
              { 36064, 10, -4 },
              { 24818, 10, -4 },
              { 35009, 10, -4 },
              { 23805, 10, -4 },
              { 34822, 10, -4 },
              { 1778, 10, -4 },
              { 328, 10, -3 },
              { -10037, 10, -4 },
              { -7473, 10, -4 },
              { -21508, 10, -4 },
              { 1497, 10, -3 },
              { -6884, 10, -4 },
              { 15713, 10, -4 },
              { 4797, 10, -4 },
              { -1488, 10, -3 },
              { -12569, 10, -4 },
              { -9861, 10, -4 },
              { -5238, 10, -4 },
              { -253, 10, -3 },
              { -219, 10, -4 },
              { 28202, 10, -4 },
              { 45943, 10, -4 },
              { 35542, 10, -4 },
              { 16484, 10, -4 },
              { 33996, 10, -4 },
              { 25962, 10, -4 },
              { 43498, 10, -4 },
              { 24526, 10, -4 },
              { 14101, 10, -4 },
              { 33409, 10, -4 },
              { 44542, 10, -4 },
              { 9615, 10, -4 },
              { -2936, 10, -4 },
              { 23568, 10, -4 },
              { -15441, 10, -4 },
              { 24808, 10, -4 },
              { 5399, 10, -4 },
              { -16319, 10, -4 },
              { -11472, 10, -4 },
              { -3496, 10, -4 },
              { 1342, 10, -4 }
            },
            z {
              { 18671, 10, -4 },
              { -4514, 10, -4 },
              { -2752, 10, -4 },
              { -12917, 10, -4 },
              { -14973, 10, -4 },
              { 6738, 10, -4 },
              { 688, 10, -4 },
              { -11355, 10, -4 },
              { -5433, 10, -4 },
              { 2053, 10, -4 },
              { -20269, 10, -4 },
              { -246, 10, -4 },
              { -2249, 10, -3 },
              { -15107, 10, -4 },
              { -746, 10, -4 },
              { 4296, 10, -4 },
              { -6354, 10, -4 },
              { 3128, 10, -4 },
              { -7727, 10, -4 },
              { 10277, 10, -4 },
              { 7638, 10, -4 },
              { 14844, 10, -4 },
              { 13533, 10, -4 },
              { 2019, 10, -4 },
              { -5831, 10, -4 },
              { 1502, 10, -3 },
              { -682, 10, -4 },
              { 2017, 10, -3 },
              { 12319, 10, -4 },
              { -5231, 10, -4 },
              { -1343, 10, -4 },
              { 12807, 10, -4 },
              { -25351, 10, -4 },
              { -25111, 10, -4 },
              { 455, 10, -3 },
              { 4548, 10, -4 },
              { -3322, 10, -3 },
              { -19241, 10, -4 },
              { -16382, 10, -4 },
              { -19543, 10, -4 },
              { 1396, 10, -4 },
              { -12775, 10, -4 },
              { 1241, 10, -3 },
              { 6579, 10, -4 },
              { 19612, 10, -4 },
              { 17127, 10, -4 },
              { -16005, 10, -4 },
              { 21271, 10, -4 },
              { -692, 10, -3 },
              { 30308, 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 "013FD01E00000004"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 781821, 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 { 50797, 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 {
                  "10006869 2 18119231884209749711",
                  "10675989 125 16531699632228357077",
                  "10688039 33 18040150717009438493",
                  "11595378 159 17968369048881837776",
                  "11828532 37 17024326313254917267",
                  "12156800 1 17258547311865245637",
                  "12422481 6 18409729547421183944",
                  "12553582 1 18336559307687219628",
                  "12633257 1 17896042199154871963",
                  "12788726 201 18186241723559921824",
                  "13140716 1 18193273228851544360",
                  "133893 2 17101426373784122103",
                  "13402501 40 18335974290677472333",
                  "13965767 371 18342176674092003802",
                  "14068700 675 17339539897667002743",
                  "14790565 3 17398391318074746500",
                  "14840074 17 18263650722152364676",
                  "15238133 3 17822019696296805519",
                  "15420108 30 17981330298066793028",
                  "15840311 113 17629505016480209209",
                  "1601671 61 18265622163817739516",
                  "17357779 13 18335693919433315613",
                  "17980427 23 17988363788424357119",
                  "20739085 24 18337958995143633388",
                  "21304253 335 18130519569343432851",
                  "2132832 1 17695893811194836735",
                  "22182313 1 18266740186453647324",
                  "23419403 2 17486512403088610876",
                  "238 59 16819381360730247285",
                  "25265897 201 17057836119458164527",
                  "3052486 1 17823425885537458565",
                  "3380486 145 18337098072896120581",
                  "350125 39 18413670215182168520",
                  "35225 105 17609459818796829269",
                  "4409770 3 18117253935367910364",
                  "513202 73 18042114376394708586",
                  "5171179 24 17912366424711881582",
                  "5283268 108 18261407610877885225",
                  "56638632 10 17701802487698219680",
                  "5951187 136 15333246342245839001",
                  "6004065 56 18340476877082548445",
                  "653340 110 18269840800565039401",
                  "81228 2 18042980778176614981"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 56909, 10, -2 },
                  { 988, 10, -2 },
                  { 445, 10, -2 },
                  { 187, 10, -2 },
                  { 4, 10, -1 },
                  { 193, 10, -2 },
                  { 1, 10, -1 },
                  { -8, 10, -1 },
                  { -737, 10, -2 },
                  { 91, 10, -2 },
                  { 232, 10, -2 },
                  { 99, 10, -2 },
                  { 59, 10, -2 },
                  { 83, 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 { 121131, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3165, 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 {
              4,
              33,
              20,
              15,
              31,
              12,
              9,
              35,
              11,
              34,
              26,
              27,
              37,
              24,
              5,
              22,
              10,
              28,
              36,
              19,
              16,
              30,
              32,
              39,
              17,
              21,
              6,
              29,
              8,
              13,
              18,
              1,
              38,
              25,
              23,
              14,
              7,
              3,
              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 {
          "34",
          "1 -0.18",
          "15 0.07",
          "16 0.03",
          "17 0.21",
          "18 0.08",
          "19 0.71",
          "2 1.45",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.01",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.18",
          "3 -0.23",
          "4 -0.57",
          "41 0.4",
          "42 0.42",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.65",
          "50 0.15",
          "6 -0.65",
          "7 -0.87",
          "8 -0.75",
          "9 0.37"
        }
      },
      {
        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 {
          "10",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 cation",
          "1 7 donor",
          "1 8 donor",
          "6 16 18 20 21 22 23 rings",
          "6 24 25 26 27 28 29 rings",
          "6 3 15 16 17 18 19 rings",
          "6 9 10 11 12 13 14 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 2
    }
  }
}