PC-Compounds ::= {
  {
    id {
      id cid 6405258
    },
    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 {
        o,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28
      },
      aid2 {
        11,
        25,
        12,
        26,
        17,
        27,
        18,
        28,
        9,
        13,
        29,
        10,
        14,
        30,
        8,
        13,
        14,
        11,
        15,
        12,
        16,
        19,
        20,
        21,
        22,
        17,
        31,
        18,
        32,
        23,
        24,
        23,
        33,
        24,
        34,
        22,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          44,
          45,
          46,
          47,
          48,
          49,
          50
        },
        conformers {
          {
            x {
              { 46863, 10, -4 },
              { -49892, 10, -4 },
              { 5166, 10, -3 },
              { -54211, 10, -4 },
              { 23811, 10, -4 },
              { -26666, 10, -4 },
              { 286, 10, -4 },
              { -12184, 10, -4 },
              { 36533, 10, -4 },
              { -39413, 10, -4 },
              { 47892, 10, -4 },
              { -50802, 10, -4 },
              { 10839, 10, -4 },
              { -13761, 10, -4 },
              { 37854, 10, -4 },
              { -40556, 10, -4 },
              { 50421, 10, -4 },
              { -5309, 10, -3 },
              { 60458, 10, -4 },
              { -63336, 10, -4 },
              { 9593, 10, -4 },
              { -3097, 10, -4 },
              { 61723, 10, -4 },
              { -6448, 10, -3 },
              { 58942, 10, -4 },
              { -48024, 10, -4 },
              { 64803, 10, -4 },
              { -42166, 10, -4 },
              { 2368, 10, -3 },
              { -27208, 10, -4 },
              { 29243, 10, -4 },
              { -31631, 10, -4 },
              { 6967, 10, -3 },
              { -72255, 10, -4 },
              { 18022, 10, -4 },
              { -4478, 10, -4 },
              { 7177, 10, -3 },
              { -7427, 10, -3 },
              { 65862, 10, -4 },
              { 63575, 10, -4 },
              { 56259, 10, -4 },
              { -47194, 10, -4 },
              { -38833, 10, -4 },
              { -56612, 10, -4 },
              { 71337, 10, -4 },
              { 63923, 10, -4 },
              { 69064, 10, -4 },
              { -35278, 10, -4 },
              { -44916, 10, -4 },
              { -37469, 10, -4 }
            },
            y {
              { -17562, 10, -4 },
              { 23709, 10, -4 },
              { 17217, 10, -4 },
              { -23755, 10, -4 },
              { -9925, 10, -4 },
              { 11612, 10, -4 },
              { -12645, 10, -4 },
              { -7323, 10, -4 },
              { -5079, 10, -4 },
              { 5808, 10, -4 },
              { -8969, 10, -4 },
              { 11973, 10, -4 },
              { -4398, 10, -4 },
              { 6101, 10, -4 },
              { 3747, 10, -4 },
              { -62, 10, -2 },
              { 8639, 10, -4 },
              { -12045, 10, -4 },
              { -4076, 10, -4 },
              { 6129, 10, -4 },
              { 9331, 10, -4 },
              { 14747, 10, -4 },
              { 4727, 10, -4 },
              { -588, 10, -3 },
              { -21005, 10, -4 },
              { 22822, 10, -4 },
              { 21817, 10, -4 },
              { -29518, 10, -4 },
              { -19957, 10, -4 },
              { 21166, 10, -4 },
              { 6751, 10, -4 },
              { -10501, 10, -4 },
              { -6668, 10, -4 },
              { 10877, 10, -4 },
              { 15958, 10, -4 },
              { 25498, 10, -4 },
              { 8147, 10, -4 },
              { -10382, 10, -4 },
              { -26374, 10, -4 },
              { -12268, 10, -4 },
              { -279, 10, -2 },
              { 3297, 10, -3 },
              { 17373, 10, -4 },
              { 17915, 10, -4 },
              { 13572, 10, -4 },
              { 28538, 10, -4 },
              { 27678, 10, -4 },
              { -32192, 10, -4 },
              { -38843, 10, -4 },
              { -23103, 10, -4 }
            },
            z {
              { -19695, 10, -4 },
              { -1148, 10, -3 },
              { 22818, 10, -4 },
              { 16242, 10, -4 },
              { -5502, 10, -4 },
              { -1216, 10, -4 },
              { -2701, 10, -4 },
              { -1643, 10, -4 },
              { -2003, 10, -4 },
              { 571, 10, -4 },
              { -9165, 10, -4 },
              { -4608, 10, -4 },
              { -4387, 10, -4 },
              { -2303, 10, -4 },
              { 8757, 10, -4 },
              { 7573, 10, -4 },
              { 12325, 10, -4 },
              { 9397, 10, -4 },
              { -5598, 10, -4 },
              { -2785, 10, -4 },
              { -5101, 10, -4 },
              { -4026, 10, -4 },
              { 5148, 10, -4 },
              { 4219, 10, -4 },
              { -26445, 10, -4 },
              { -25588, 10, -4 },
              { 25928, 10, -4 },
              { 21268, 10, -4 },
              { -7112, 10, -4 },
              { -4669, 10, -4 },
              { 14675, 10, -4 },
              { 11917, 10, -4 },
              { -10703, 10, -4 },
              { -6784, 10, -4 },
              { -6731, 10, -4 },
              { -4594, 10, -4 },
              { 7387, 10, -4 },
              { 5612, 10, -4 },
              { -19867, 10, -4 },
              { -31156, 10, -4 },
              { -34519, 10, -4 },
              { -29576, 10, -4 },
              { -27965, 10, -4 },
              { -30278, 10, -4 },
              { 28974, 10, -4 },
              { 34527, 10, -4 },
              { 17714, 10, -4 },
              { 13179, 10, -4 },
              { 26307, 10, -4 },
              { 28802, 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 "0061BC8A0000000F"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1435581, 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 { 55822, 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 {
                  "10 15 18339633542763146504",
                  "10319926 262 18187361069193742121",
                  "10638233 991 16128655275432786504",
                  "10912923 1 16081092571262754932",
                  "11809386 21 17095524041617764627",
                  "12236239 1 16877664548220710630",
                  "12616971 3 15430033236427759784",
                  "12730499 353 18060140947310842974",
                  "12838862 33 18040985247394846515",
                  "13533116 47 17346882226485715740",
                  "14461889 52 18408601491952273466",
                  "14856354 85 17531256075778652259",
                  "15183329 4 14706929535895943762",
                  "1577012 14 15051731997268341056",
                  "16990350 14 16745637120383205765",
                  "17857418 61 16370721551879856145",
                  "18927931 339 17895485795406803779",
                  "19377110 9 15123797253633420111",
                  "19489759 90 17821730520675952089",
                  "21033648 29 18412255138493936209",
                  "21315759 40 15338833140555064277",
                  "21344244 78 15140945276642814172",
                  "2303208 19 18342186548200757246",
                  "23081809 10 16008469823953390740",
                  "23559900 14 18262808341405041878",
                  "23569914 152 16689063939681349533",
                  "3004659 81 17676216787594187172",
                  "3383291 50 18188778374612130611",
                  "3610482 184 14907901625896384117",
                  "394071 54 17417812894041113736",
                  "397830 11 18269272529004057426",
                  "5104073 3 18342175505966082984",
                  "5364581 5 18191582171605652097"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 53283, 10, -2 },
                  { 2084, 10, -2 },
                  { 249, 10, -2 },
                  { 216, 10, -2 },
                  { 349, 10, -2 },
                  { 52, 10, -2 },
                  { 4, 10, -2 },
                  { -21, 10, -2 },
                  { -275, 10, -2 },
                  { -232, 10, -2 },
                  { -23, 10, -2 },
                  { 314, 10, -2 },
                  { -2, 10, -2 },
                  { 759, 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 { 1138928, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2949, 10, -1 }
              }
            }
          }
        },
        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 {
              15,
              61,
              124,
              97,
              28,
              128,
              52,
              73,
              83,
              102,
              113,
              95,
              65,
              49,
              59,
              14,
              2,
              38,
              98,
              125,
              121,
              25,
              54,
              62,
              117,
              48,
              82,
              20,
              85,
              4,
              78,
              110,
              58,
              32,
              42,
              108,
              47,
              35,
              3,
              127,
              77,
              114,
              21,
              101,
              111,
              109,
              80,
              120,
              57,
              41,
              56,
              71,
              18,
              5,
              10,
              64,
              30,
              1,
              123,
              90,
              115,
              69,
              88,
              84,
              63,
              23,
              36,
              8,
              119,
              39,
              94,
              53,
              104,
              13,
              112,
              6,
              34,
              50,
              40,
              116,
              45,
              122,
              93,
              44,
              70,
              86,
              33,
              51,
              126,
              22,
              19,
              79,
              91,
              107,
              46,
              92,
              118,
              24,
              17,
              55,
              60,
              11,
              7,
              12,
              68,
              96,
              87,
              9,
              43,
              103,
              31,
              67,
              81,
              75,
              76,
              66,
              26,
              105,
              99,
              16,
              37,
              27,
              129,
              100,
              89,
              74,
              29,
              106,
              72
            }
          }
        }
      }
    },
    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 -0.36",
          "10 0.1",
          "11 0.08",
          "12 0.08",
          "13 0.41",
          "14 0.41",
          "15 -0.15",
          "16 -0.15",
          "17 0.08",
          "18 0.08",
          "19 -0.15",
          "2 -0.36",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.28",
          "26 0.28",
          "27 0.28",
          "28 0.28",
          "29 0.4",
          "3 -0.36",
          "30 0.4",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "4 -0.36",
          "5 -0.6",
          "6 -0.6",
          "7 -0.31",
          "8 -0.31",
          "9 0.1"
        }
      },
      {
        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 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 donor",
          "3 5 7 13 cation",
          "3 6 8 14 cation",
          "6 10 12 16 18 20 24 rings",
          "6 7 8 13 14 21 22 rings",
          "6 9 11 15 17 19 23 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 3
    }
  }
}