PC-Compounds ::= {
  {
    id {
      id cid 16025835
    },
    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
      },
      element {
        s,
        f,
        f,
        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,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        14,
        15,
        15,
        16,
        16,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        23,
        25,
        25,
        26,
        26,
        26,
        27,
        28,
        28,
        29,
        30,
        30,
        31,
        32,
        32,
        32
      },
      aid2 {
        13,
        20,
        27,
        29,
        21,
        26,
        17,
        24,
        8,
        12,
        13,
        17,
        33,
        12,
        14,
        13,
        14,
        24,
        25,
        41,
        16,
        15,
        18,
        19,
        17,
        34,
        22,
        35,
        23,
        36,
        24,
        37,
        38,
        22,
        23,
        39,
        40,
        27,
        28,
        32,
        42,
        43,
        30,
        29,
        44,
        31,
        31,
        45,
        46,
        47,
        48,
        49
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 28381, 10, -4 },
              { -18307, 10, -4 },
              { -45755, 10, -4 },
              { -34141, 10, -4 },
              { 72452, 10, -4 },
              { 4, 10, -3 },
              { 39622, 10, -4 },
              { 52445, 10, -4 },
              { 27102, 10, -4 },
              { 16651, 10, -4 },
              { -4713, 10, -4 },
              { 38912, 10, -4 },
              { 28212, 10, -4 },
              { 16615, 10, -4 },
              { 3404, 10, -4 },
              { 51135, 10, -4 },
              { 60341, 10, -4 },
              { -641, 10, -3 },
              { 674, 10, -4 },
              { 17679, 10, -4 },
              { -21813, 10, -4 },
              { -19039, 10, -4 },
              { -11955, 10, -4 },
              { 3343, 10, -4 },
              { -18548, 10, -4 },
              { -4519, 10, -3 },
              { -24959, 10, -4 },
              { -25374, 10, -4 },
              { -39007, 10, -4 },
              { -38591, 10, -4 },
              { -45615, 10, -4 },
              { -57592, 10, -4 },
              { 54953, 10, -4 },
              { 54096, 10, -4 },
              { -4487, 10, -4 },
              { 816, 10, -3 },
              { 19155, 10, -4 },
              { 20267, 10, -4 },
              { -26333, 10, -4 },
              { -14068, 10, -4 },
              { -386, 10, -4 },
              { -4362, 10, -3 },
              { -46692, 10, -4 },
              { -21005, 10, -4 },
              { -43729, 10, -4 },
              { -56224, 10, -4 },
              { -66303, 10, -4 },
              { -59641, 10, -4 },
              { -56192, 10, -4 }
            },
            y {
              { 25476, 10, -4 },
              { 5284, 10, -4 },
              { 30148, 10, -4 },
              { -35345, 10, -4 },
              { -5896, 10, -4 },
              { 37746, 10, -4 },
              { 1408, 10, -4 },
              { 5699, 10, -4 },
              { -18965, 10, -4 },
              { 2125, 10, -4 },
              { 22658, 10, -4 },
              { -12023, 10, -4 },
              { 8279, 10, -4 },
              { -116, 10, -2 },
              { -17783, 10, -4 },
              { -17048, 10, -4 },
              { -5335, 10, -4 },
              { -1269, 10, -3 },
              { -2875, 10, -3 },
              { 31077, 10, -4 },
              { -29589, 10, -4 },
              { -18603, 10, -4 },
              { -34663, 10, -4 },
              { 31027, 10, -4 },
              { 2016, 10, -3 },
              { -26867, 10, -4 },
              { 1143, 10, -3 },
              { 26516, 10, -4 },
              { 24069, 10, -4 },
              { 8984, 10, -4 },
              { 15303, 10, -4 },
              { -32233, 10, -4 },
              { 15345, 10, -4 },
              { -27136, 10, -4 },
              { -4248, 10, -4 },
              { -3283, 10, -3 },
              { 25034, 10, -4 },
              { 41408, 10, -4 },
              { -14521, 10, -4 },
              { -43204, 10, -4 },
              { 1763, 10, -3 },
              { -16635, 10, -4 },
              { -26746, 10, -4 },
              { 33424, 10, -4 },
              { 214, 10, -3 },
              { 13387, 10, -4 },
              { -26017, 10, -4 },
              { -42492, 10, -4 },
              { -32538, 10, -4 }
            },
            z {
              { -8159, 10, -4 },
              { 24873, 10, -4 },
              { -15376, 10, -4 },
              { -3494, 10, -4 },
              { 2752, 10, -4 },
              { -9361, 10, -4 },
              { -1929, 10, -4 },
              { -1573, 10, -4 },
              { 651, 10, -4 },
              { -4983, 10, -4 },
              { 8008, 10, -4 },
              { 641, 10, -4 },
              { -4757, 10, -4 },
              { -2161, 10, -4 },
              { -2519, 10, -4 },
              { 2926, 10, -4 },
              { 1467, 10, -4 },
              { -10985, 10, -4 },
              { 5616, 10, -4 },
              { 5237, 10, -4 },
              { -3182, 10, -4 },
              { -11315, 10, -4 },
              { 5283, 10, -4 },
              { 378, 10, -4 },
              { 6359, 10, -4 },
              { -6599, 10, -4 },
              { 14988, 10, -4 },
              { -3879, 10, -4 },
              { -5535, 10, -4 },
              { 13332, 10, -4 },
              { 307, 10, -3 },
              { 226, 10, -4 },
              { -3288, 10, -4 },
              { 5186, 10, -4 },
              { -17553, 10, -4 },
              { 12354, 10, -4 },
              { 14236, 10, -4 },
              { 7778, 10, -4 },
              { -18249, 10, -4 },
              { 11659, 10, -4 },
              { 15725, 10, -4 },
              { -3001, 10, -4 },
              { -1745, 10, -3 },
              { -10931, 10, -4 },
              { 20018, 10, -4 },
              { 1771, 10, -4 },
              { -2034, 10, -4 },
              { -3007, 10, -4 },
              { 11082, 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 "00F488EB00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1031067, 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 { 56809, 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 {
                  "10675989 125 17616812571127637445",
                  "1100329 8 18411702080119339656",
                  "11135609 187 18050561847423354817",
                  "11578080 2 17417233468640065952",
                  "12107698 1 18199747105955770070",
                  "12156800 1 18049122736186805179",
                  "12166972 35 18042402611254505695",
                  "12422481 6 18126027046869586787",
                  "13140716 1 18341896329166542864",
                  "13402501 40 18189621544388048065",
                  "13560911 43 18116142453655886699",
                  "1361 2 18049998897158287981",
                  "14117953 113 18195534692558417533",
                  "14866123 147 18409444748646434962",
                  "15297060 5 17775287106368821155",
                  "16728300 4 17318159524776585642",
                  "17492 54 18196351651457346365",
                  "18336668 15 18333453161590203724",
                  "21033648 29 18125987292462936424",
                  "21133410 90 17274818103860375441",
                  "21236236 1 18342457049594237046",
                  "22113638 7 18337114479639925844",
                  "23227448 37 18412547587228054647",
                  "23559900 14 18049435152177071778",
                  "24893992 56 18265329703191307731",
                  "3052486 1 18339346535420042266",
                  "338550 245 18265338485549322533",
                  "350125 39 18339926020944779095",
                  "3504750 166 18271228457639456014",
                  "392239 28 18340502131437644451",
                  "463206 1 18413389830726653045",
                  "469060 322 17821444660216054831",
                  "484989 97 18336819892850442087",
                  "7471813 234 17985257719420643638"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 60533, 10, -2 },
                  { 1196, 10, -2 },
                  { 542, 10, -2 },
                  { 117, 10, -2 },
                  { 1059, 10, -2 },
                  { 48, 10, -2 },
                  { 31, 10, -2 },
                  { -443, 10, -2 },
                  { 8, 10, -2 },
                  { -559, 10, -2 },
                  { -67, 10, -2 },
                  { -101, 10, -2 },
                  { 44, 10, -2 },
                  { -65, 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 { 1310778, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 336, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              30,
              51,
              16,
              110,
              118,
              45,
              72,
              102,
              59,
              50,
              83,
              121,
              6,
              84,
              127,
              68,
              2,
              73,
              36,
              111,
              124,
              23,
              122,
              33,
              35,
              130,
              18,
              115,
              5,
              22,
              55,
              3,
              34,
              9,
              104,
              56,
              86,
              43,
              116,
              37,
              89,
              32,
              109,
              27,
              4,
              66,
              60,
              12,
              114,
              105,
              28,
              87,
              29,
              82,
              85,
              40,
              54,
              90,
              17,
              26,
              21,
              120,
              67,
              74,
              100,
              93,
              62,
              77,
              61,
              25,
              53,
              14,
              46,
              96,
              106,
              20,
              71,
              95,
              128,
              117,
              126,
              113,
              42,
              49,
              75,
              64,
              119,
              44,
              47,
              15,
              97,
              101,
              10,
              103,
              24,
              99,
              129,
              80,
              94,
              8,
              123,
              125,
              57,
              79,
              65,
              69,
              98,
              107,
              91,
              70,
              19,
              88,
              38,
              112,
              48,
              92,
              108,
              52,
              81,
              58,
              39,
              41,
              7,
              78,
              13,
              76,
              31,
              11,
              63
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "41",
          "1 -0.37",
          "10 -0.66",
          "11 -0.55",
          "12 0.27",
          "13 0.64",
          "14 0.57",
          "15 0.09",
          "16 -0.14",
          "17 0.62",
          "18 -0.15",
          "19 -0.15",
          "2 -0.19",
          "20 0.29",
          "21 0.08",
          "22 -0.15",
          "23 -0.15",
          "24 0.57",
          "25 0.12",
          "26 0.28",
          "27 0.19",
          "28 -0.15",
          "29 0.19",
          "3 -0.19",
          "30 -0.15",
          "31 -0.15",
          "33 0.37",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "39 0.15",
          "4 -0.36",
          "40 0.15",
          "41 0.37",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "5 -0.57",
          "6 -0.57",
          "7 -0.17",
          "8 -0.41",
          "9 -0.62"
        }
      },
      {
        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 { 8, 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 11 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 8 donor",
          "3 7 10 13 cation",
          "3 9 10 14 cation",
          "5 7 8 12 16 17 rings",
          "6 15 18 19 21 22 23 rings",
          "6 25 27 28 29 30 31 rings",
          "6 7 9 10 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      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 4
    }
  }
}