PC-Compounds ::= {
  {
    id {
      id cid 68626010
    },
    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
      },
      element {
        br,
        o,
        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,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        18,
        19
      },
      aid2 {
        16,
        3,
        7,
        4,
        6,
        20,
        5,
        13,
        10,
        11,
        21,
        22,
        23,
        8,
        12,
        9,
        24,
        14,
        18,
        16,
        25,
        17,
        26,
        15,
        27,
        28,
        29,
        15,
        30,
        31,
        19,
        19,
        32,
        33,
        34,
        35,
        36
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 2,
        top 4,
        bottom 6,
        below 20,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { -12221, 10, -4 },
              { 5433, 10, -4 },
              { -2764, 10, -4 },
              { -16985, 10, -4 },
              { -19062, 10, -4 },
              { -682, 10, -4 },
              { 15501, 10, -4 },
              { 15811, 10, -4 },
              { 2608, 10, -3 },
              { -15332, 10, -4 },
              { -24741, 10, -4 },
              { 2546, 10, -3 },
              { -27747, 10, -4 },
              { 36039, 10, -4 },
              { 35727, 10, -4 },
              { -17278, 10, -4 },
              { -26689, 10, -4 },
              { 26406, 10, -4 },
              { -22956, 10, -4 },
              { 422, 10, -4 },
              { -3587, 10, -4 },
              { 9879, 10, -4 },
              { -6393, 10, -4 },
              { 8068, 10, -4 },
              { -10982, 10, -4 },
              { -27646, 10, -4 },
              { 25472, 10, -4 },
              { -37753, 10, -4 },
              { -26993, 10, -4 },
              { 44104, 10, -4 },
              { 43495, 10, -4 },
              { -3109, 10, -3 },
              { 31495, 10, -4 },
              { 16266, 10, -4 },
              { 31647, 10, -4 },
              { -24532, 10, -4 }
            },
            y {
              { 31106, 10, -4 },
              { -17543, 10, -4 },
              { -2235, 10, -3 },
              { -17647, 10, -4 },
              { -3023, 10, -4 },
              { -37459, 10, -4 },
              { -8964, 10, -4 },
              { 3914, 10, -4 },
              { 12679, 10, -4 },
              { 563, 10, -3 },
              { 2067, 10, -4 },
              { -13076, 10, -4 },
              { -25682, 10, -4 },
              { 8567, 10, -4 },
              { -431, 10, -3 },
              { 19372, 10, -4 },
              { 15809, 10, -4 },
              { 26448, 10, -4 },
              { 24462, 10, -4 },
              { -18138, 10, -4 },
              { -42472, 10, -4 },
              { -3987, 10, -3 },
              { -41772, 10, -4 },
              { 7058, 10, -4 },
              { 171, 10, -3 },
              { -4497, 10, -4 },
              { -23083, 10, -4 },
              { -21761, 10, -4 },
              { -36437, 10, -4 },
              { 15292, 10, -4 },
              { -752, 10, -3 },
              { 19774, 10, -4 },
              { 26376, 10, -4 },
              { 30363, 10, -4 },
              { 33396, 10, -4 },
              { 35143, 10, -4 }
            },
            z {
              { 22332, 10, -4 },
              { -7232, 10, -4 },
              { 3461, 10, -4 },
              { 987, 10, -4 },
              { -486, 10, -4 },
              { 4475, 10, -4 },
              { -3801, 10, -4 },
              { -9152, 10, -4 },
              { -5644, 10, -4 },
              { 98, 10, -2 },
              { -12167, 10, -4 },
              { 5059, 10, -4 },
              { 375, 10, -4 },
              { 3217, 10, -4 },
              { 8569, 10, -4 },
              { 8405, 10, -4 },
              { -1356, 10, -3 },
              { -11361, 10, -4 },
              { -3276, 10, -4 },
              { 13103, 10, -4 },
              { -483, 10, -3 },
              { 6052, 10, -4 },
              { 12757, 10, -4 },
              { -16104, 10, -4 },
              { 18967, 10, -4 },
              { -20334, 10, -4 },
              { 9263, 10, -4 },
              { -121, 10, -3 },
              { 1491, 10, -4 },
              { 6014, 10, -4 },
              { 15448, 10, -4 },
              { -22663, 10, -4 },
              { -2105, 10, -3 },
              { -12727, 10, -4 },
              { -4711, 10, -4 },
              { -4527, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0417265A00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 604039, 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 { 25372, 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 {
                  "10382601 240 17474405577544616522",
                  "11370993 70 18263626416499738196",
                  "11640471 11 17627789712845821161",
                  "12054548 360 17690281937978993922",
                  "12788726 201 18128555906017169265",
                  "128993 33 18122660225578590792",
                  "13027679 85 17764600106791684213",
                  "13140716 1 18337675209094742026",
                  "13583140 156 17240762826986295689",
                  "14713325 29 17033942645735262550",
                  "14787075 74 18342736313364046445",
                  "15442244 35 18334005099917507650",
                  "16945 1 18264774259473643271",
                  "18219364 16 18043816377033388861",
                  "18981168 100 18127717961754317134",
                  "192875 21 18266436781189475740",
                  "20510252 161 18338797926235964162",
                  "20642791 105 18263339491473078043",
                  "20715895 44 18188754086254644325",
                  "20905425 154 15674660683615411846",
                  "22749437 52 18411409588561927880",
                  "23419403 2 17764843073202467255",
                  "23557571 272 18201721803179890178",
                  "350125 39 18336561438023042990",
                  "352729 6 18411135822877615567",
                  "474 4 18194401078700296409",
                  "539174 4 17406839483847553153",
                  "6992083 37 18187362087079632116",
                  "74978 22 18335424526083304086",
                  "81228 2 18194705853800780363"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 39108, 10, -2 },
                  { 542, 10, -2 },
                  { 421, 10, -2 },
                  { 145, 10, -2 },
                  { 347, 10, -2 },
                  { 114, 10, -2 },
                  { -33, 10, -2 },
                  { -177, 10, -2 },
                  { 46, 10, -2 },
                  { -17, 10, -1 },
                  { -119, 10, -2 },
                  { -51, 10, -2 },
                  { -13, 10, -1 },
                  { -9, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 813221, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2292, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              145,
              541,
              559,
              275,
              658,
              79,
              502,
              540,
              688,
              690,
              213,
              520,
              377,
              143,
              341,
              571,
              83,
              560,
              616,
              376,
              82,
              80,
              233,
              586,
              202,
              318,
              4,
              469,
              108,
              672,
              757,
              279,
              110,
              119,
              476,
              106,
              127,
              533,
              9,
              583,
              153,
              557,
              574,
              19,
              613,
              10,
              194,
              3,
              232,
              242,
              542,
              5,
              117,
              11,
              217,
              281,
              397,
              726,
              654,
              94,
              258,
              396,
              204,
              2,
              69,
              745,
              638,
              111,
              103,
              48,
              471,
              65,
              12,
              707,
              6,
              490,
              134,
              483,
              567,
              190,
              53,
              89,
              32,
              326,
              68,
              169,
              173,
              372,
              264,
              628,
              501,
              686,
              37,
              224,
              46,
              339,
              615,
              138,
              43,
              97,
              632,
              348,
              635,
              379,
              416,
              246,
              67,
              648,
              413,
              131,
              354,
              136,
              44,
              545,
              336,
              56,
              349,
              460,
              139,
              206,
              436,
              609,
              122,
              118,
              234,
              20,
              96,
              248,
              410,
              124,
              706,
              13,
              311,
              36,
              212,
              7,
              208,
              144,
              8,
              163,
              332,
              440,
              482,
              16,
              325,
              22,
              216,
              98,
              140,
              18,
              49,
              356,
              424,
              699,
              362,
              114,
              315,
              17,
              219,
              14,
              45,
              714,
              165,
              128,
              64,
              142,
              60,
              215,
              15,
              175,
              475,
              24,
              411,
              29,
              33,
              30,
              237,
              505,
              727,
              251,
              244,
              25,
              31,
              162,
              496,
              40,
              399,
              408
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "28",
          "1 -0.11",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 -0.3",
          "14 -0.15",
          "15 -0.15",
          "16 0.11",
          "17 -0.15",
          "18 0.14",
          "19 -0.15",
          "2 -0.36",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 0.42",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "36 0.15",
          "4 -0.17",
          "5 0.03",
          "7 0.08",
          "8 -0.15",
          "9 -0.14"
        }
      },
      {
        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 { 4, 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 {
          "5",
          "1 1 hydrophobe",
          "1 13 hydrophobe",
          "1 2 acceptor",
          "6 5 10 11 16 17 19 rings",
          "6 7 8 9 12 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}