PC-Compounds ::= {
  {
    id {
      id cid 54582270
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        18,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        26,
        28,
        28,
        28
      },
      aid2 {
        16,
        25,
        17,
        26,
        19,
        27,
        28,
        27,
        9,
        11,
        10,
        12,
        19,
        24,
        34,
        10,
        14,
        15,
        12,
        16,
        17,
        14,
        18,
        19,
        29,
        18,
        30,
        20,
        21,
        31,
        22,
        32,
        23,
        33,
        25,
        35,
        26,
        36,
        27,
        37,
        38,
        39,
        40,
        41,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 29459, 10, -4 },
              { 47599, 10, -4 },
              { -39272, 10, -4 },
              { -57785, 10, -4 },
              { -78882, 10, -4 },
              { 9704, 10, -4 },
              { 15508, 10, -4 },
              { -47335, 10, -4 },
              { -13, 10, -4 },
              { 2925, 10, -4 },
              { 22224, 10, -4 },
              { 25085, 10, -4 },
              { -23415, 10, -4 },
              { -13162, 10, -4 },
              { -7393, 10, -4 },
              { 32047, 10, -4 },
              { 38276, 10, -4 },
              { -20518, 10, -4 },
              { -37055, 10, -4 },
              { 43855, 10, -4 },
              { 43832, 10, -4 },
              { 48845, 10, -4 },
              { 57442, 10, -4 },
              { -61378, 10, -4 },
              { 39728, 10, -4 },
              { 59233, 10, -4 },
              { -67099, 10, -4 },
              { -62454, 10, -4 },
              { -1537, 10, -3 },
              { -5243, 10, -4 },
              { -28049, 10, -4 },
              { 48387, 10, -4 },
              { 38753, 10, -4 },
              { -45123, 10, -4 },
              { 57912, 10, -4 },
              { 65001, 10, -4 },
              { -66685, 10, -4 },
              { -62797, 10, -4 },
              { 39118, 10, -4 },
              { 67718, 10, -4 },
              { -70282, 10, -4 },
              { -6614, 10, -3 },
              { -54032, 10, -4 }
            },
            y {
              { 27081, 10, -4 },
              { -10075, 10, -4 },
              { 10187, 10, -4 },
              { 4705, 10, -4 },
              { 5382, 10, -4 },
              { 9799, 10, -4 },
              { -17239, 10, -4 },
              { -8911, 10, -4 },
              { 564, 10, -4 },
              { -13128, 10, -4 },
              { 5481, 10, -4 },
              { -7845, 10, -4 },
              { -4913, 10, -4 },
              { 4461, 10, -4 },
              { -22416, 10, -4 },
              { 1596, 10, -3 },
              { -1303, 10, -3 },
              { -1841, 10, -3 },
              { -579, 10, -4 },
              { 17383, 10, -4 },
              { -20539, 10, -4 },
              { 30199, 10, -4 },
              { -22315, 10, -4 },
              { -5874, 10, -4 },
              { 35696, 10, -4 },
              { -15762, 10, -4 },
              { 1991, 10, -4 },
              { 12146, 10, -4 },
              { 1508, 10, -3 },
              { -33041, 10, -4 },
              { -26156, 10, -4 },
              { 10382, 10, -4 },
              { -24283, 10, -4 },
              { -17208, 10, -4 },
              { 34876, 10, -4 },
              { -27692, 10, -4 },
              { -15411, 10, -4 },
              { -89, 10, -4 },
              { 45139, 10, -4 },
              { -14286, 10, -4 },
              { 6572, 10, -4 },
              { 21945, 10, -4 },
              { 13608, 10, -4 }
            },
            z {
              { 6785, 10, -4 },
              { 5988, 10, -4 },
              { 15725, 10, -4 },
              { -14201, 10, -4 },
              { -5043, 10, -4 },
              { 2756, 10, -4 },
              { 73, 10, -4 },
              { 5336, 10, -4 },
              { 3789, 10, -4 },
              { 2431, 10, -4 },
              { 397, 10, -4 },
              { -926, 10, -4 },
              { 7339, 10, -4 },
              { 6225, 10, -4 },
              { 3561, 10, -4 },
              { -586, 10, -4 },
              { -3449, 10, -4 },
              { 6002, 10, -4 },
              { 9904, 10, -4 },
              { -7497, 10, -4 },
              { -13546, 10, -4 },
              { -4155, 10, -4 },
              { -10091, 10, -4 },
              { 691, 10, -3 },
              { 4558, 10, -4 },
              { 187, 10, -3 },
              { -465, 10, -3 },
              { -25504, 10, -4 },
              { 722, 10, -3 },
              { 2596, 10, -4 },
              { 7075, 10, -4 },
              { -14357, 10, -4 },
              { -22322, 10, -4 },
              { -65, 10, -4 },
              { -7709, 10, -4 },
              { -15628, 10, -4 },
              { 7598, 10, -4 },
              { 16085, 10, -4 },
              { 9766, 10, -4 },
              { 839, 10, -3 },
              { -30735, 10, -4 },
              { -22324, 10, -4 },
              { -3232, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0340DBFE00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 635676, 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 { 55875, 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 {
                  "10050765 1 18266744764747113322",
                  "10411042 1 18196098747078049862",
                  "10554248 39 18342176682671233205",
                  "10674148 151 14634876315110967986",
                  "10763959 59 17821733853017011269",
                  "11135609 149 17697595494117032686",
                  "11578080 2 17967808405916685430",
                  "12236239 1 17561084670666906107",
                  "12403259 415 18040998440859224559",
                  "12403260 363 18200602405689958456",
                  "12616971 3 17988653982131983147",
                  "13140716 1 18337120054955797810",
                  "13533116 47 18273219711476367936",
                  "13540713 4 18190757511972474658",
                  "13878862 14 18337939173479685828",
                  "14170010 4 18343019995890390592",
                  "14556957 393 17775571910404486097",
                  "15081414 286 18335711592965730189",
                  "15183329 4 18342746208382965063",
                  "1577012 14 17988938768597291497",
                  "16994733 274 15720260412359893526",
                  "20028762 73 18131635547507394822",
                  "20157964 124 18412829105038257298",
                  "20612939 158 18412550915679795202",
                  "21033648 144 18336549412610129215",
                  "21033648 29 17530964709159371447",
                  "21033650 10 14907085736391773050",
                  "21279426 13 18408045125967679035",
                  "21709351 56 18271248197155056577",
                  "21859007 373 17823120285560771468",
                  "23081809 10 17561091306512490089",
                  "23559900 14 18341896311580531186",
                  "23569943 247 17625275112711391598",
                  "24771293 8 18131071494611645314",
                  "249057 25 17632306644256952497",
                  "25222932 49 13542167356220349804",
                  "2838139 119 18409449142613886273",
                  "29717793 49 18059579061844627351",
                  "3004659 81 18408892832484667434",
                  "335352 9 18411143520060364470",
                  "3411729 13 18263928907838066128",
                  "350125 39 18409739434958151544",
                  "3633792 109 18341615892980918553",
                  "4015057 19 18343304790449631593",
                  "4073 2 17970073442044538946",
                  "5104073 3 18337124465343827514",
                  "9658208 31 17385732442707742626",
                  "9981440 41 17764871690886149904"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 53194, 10, -2 },
                  { 1803, 10, -2 },
                  { 31, 10, -1 },
                  { 129, 10, -2 },
                  { 2605, 10, -2 },
                  { 197, 10, -2 },
                  { 67, 10, -2 },
                  { 22, 10, -1 },
                  { 613, 10, -2 },
                  { -661, 10, -2 },
                  { 12, 10, -2 },
                  { 193, 10, -2 },
                  { 26, 10, -2 },
                  { 203, 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 { 1185639, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2838, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              59,
              100,
              27,
              65,
              106,
              91,
              21,
              3,
              88,
              13,
              12,
              44,
              22,
              96,
              28,
              58,
              7,
              38,
              42,
              84,
              20,
              25,
              97,
              94,
              17,
              98,
              51,
              101,
              33,
              29,
              31,
              15,
              43,
              10,
              89,
              23,
              39,
              104,
              47,
              61,
              35,
              32,
              72,
              49,
              5,
              95,
              11,
              55,
              18,
              16,
              60,
              93,
              9,
              83,
              70,
              8,
              54,
              75,
              103,
              45,
              36,
              30,
              53,
              73,
              63,
              67,
              52,
              19,
              48,
              56,
              46,
              102,
              41,
              6,
              78,
              68,
              86,
              109,
              87,
              26,
              62,
              71,
              34,
              4,
              107,
              24,
              40,
              85,
              69,
              14,
              80,
              66,
              108,
              2,
              57,
              79,
              77,
              76,
              81,
              74,
              82,
              37,
              50,
              110,
              105,
              99,
              90,
              64,
              92
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "38",
          "1 -0.28",
          "10 0.31",
          "11 0.36",
          "12 0.36",
          "13 0.09",
          "14 -0.15",
          "15 -0.15",
          "16 0.09",
          "17 0.09",
          "18 -0.15",
          "19 0.54",
          "2 -0.28",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.36",
          "25 -0.01",
          "26 -0.01",
          "27 0.66",
          "28 0.28",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.37",
          "35 0.15",
          "36 0.15",
          "39 0.15",
          "4 -0.43",
          "40 0.15",
          "5 -0.57",
          "6 -0.62",
          "7 -0.62",
          "8 -0.73",
          "9 0.31"
        }
      },
      {
        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 { 7, 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 {
          "11",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 donor",
          "5 1 16 20 22 25 rings",
          "5 2 17 21 23 26 rings",
          "6 6 7 9 10 11 12 rings",
          "6 9 10 13 14 15 18 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}