PC-Compound ::= {
  id {
    id cid 5755
  },
  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,
      51,
      52,
      53,
      54
    },
    element {
      o,
      o,
      o,
      o,
      o,
      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,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      4,
      5,
      6,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      14,
      14,
      14,
      15,
      15,
      16,
      16,
      16,
      17,
      17,
      17,
      18,
      18,
      18,
      19,
      20,
      21,
      21,
      21,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      25
    },
    aid2 {
      10,
      48,
      13,
      49,
      20,
      24,
      54,
      26,
      7,
      10,
      11,
      17,
      8,
      12,
      27,
      9,
      16,
      28,
      13,
      14,
      29,
      15,
      20,
      13,
      30,
      31,
      15,
      32,
      33,
      34,
      19,
      21,
      22,
      35,
      36,
      18,
      37,
      38,
      39,
      40,
      41,
      19,
      42,
      43,
      23,
      24,
      44,
      45,
      46,
      25,
      47,
      26,
      50,
      51,
      52,
      26,
      53
    },
    order {
      single,
      single,
      single,
      single,
      double,
      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,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 6,
      above 7,
      top 10,
      bottom 11,
      below 17,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 7,
      above 6,
      top 12,
      bottom 8,
      below 27,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 8,
      above 7,
      top 9,
      bottom 16,
      below 28,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 9,
      above 8,
      top 14,
      bottom 13,
      below 29,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 1,
      top 6,
      bottom 15,
      below 20,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 13,
      above 2,
      top 11,
      bottom 9,
      below 34,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 14,
      above 9,
      top 19,
      bottom 21,
      below 22,
      parity clockwise,
      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,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54
      },
      conformers {
        {
          x {
            { 30274, 10, -4 },
            { -901, 10, -4 },
            { 51329, 10, -4 },
            { 60132, 10, -4 },
            { -61048, 10, -4 },
            { 18945, 10, -4 },
            { 9244, 10, -4 },
            { -45, 10, -2 },
            { -11171, 10, -4 },
            { 3151, 10, -3 },
            { 12544, 10, -4 },
            { 17563, 10, -4 },
            { -1685, 10, -4 },
            { -25869, 10, -4 },
            { 31815, 10, -4 },
            { -1334, 10, -3 },
            { 22214, 10, -4 },
            { -27516, 10, -4 },
            { -33577, 10, -4 },
            { 44273, 10, -4 },
            { -26617, 10, -4 },
            { -32413, 10, -4 },
            { -44824, 10, -4 },
            { 47892, 10, -4 },
            { -43599, 10, -4 },
            { -50676, 10, -4 },
            { 7354, 10, -4 },
            { -3257, 10, -4 },
            { -12194, 10, -4 },
            { 11846, 10, -4 },
            { 18925, 10, -4 },
            { 1391, 10, -3 },
            { 17452, 10, -4 },
            { -5833, 10, -4 },
            { 38881, 10, -4 },
            { 34487, 10, -4 },
            { -8937, 10, -4 },
            { -13727, 10, -4 },
            { 13315, 10, -4 },
            { 27998, 10, -4 },
            { 28115, 10, -4 },
            { -27452, 10, -4 },
            { -33452, 10, -4 },
            { -23545, 10, -4 },
            { -36897, 10, -4 },
            { -20377, 10, -4 },
            { -27791, 10, -4 },
            { 37108, 10, -4 },
            { 4693, 10, -4 },
            { -49966, 10, -4 },
            { 40185, 10, -4 },
            { 49087, 10, -4 },
            { -47789, 10, -4 },
            { 67102, 10, -4 }
          },
          y {
            { 1722, 10, -4 },
            { -18096, 10, -4 },
            { 3014, 10, -4 },
            { -1969, 10, -3 },
            { -4832, 10, -4 },
            { 399, 10, -4 },
            { 1174, 10, -3 },
            { 10744, 10, -4 },
            { -286, 10, -3 },
            { 4892, 10, -4 },
            { -12923, 10, -4 },
            { 24381, 10, -4 },
            { -14997, 10, -4 },
            { -4234, 10, -4 },
            { 20247, 10, -4 },
            { 22699, 10, -4 },
            { 186, 10, -4 },
            { 2149, 10, -3 },
            { 8325, 10, -4 },
            { -1749, 10, -4 },
            { -5393, 10, -4 },
            { -16815, 10, -4 },
            { 807, 10, -3 },
            { -14531, 10, -4 },
            { -17135, 10, -4 },
            { -4655, 10, -4 },
            { 11052, 10, -4 },
            { 11088, 10, -4 },
            { -2444, 10, -4 },
            { -13354, 10, -4 },
            { -2127, 10, -3 },
            { 32706, 10, -4 },
            { 27646, 10, -4 },
            { -23857, 10, -4 },
            { 23654, 10, -4 },
            { 25298, 10, -4 },
            { 32024, 10, -4 },
            { 2355, 10, -3 },
            { 3, 10, -3 },
            { 8917, 10, -4 },
            { -8693, 10, -4 },
            { 22304, 10, -4 },
            { 29958, 10, -4 },
            { -15275, 10, -4 },
            { -3926, 10, -4 },
            { 2015, 10, -4 },
            { -26364, 10, -4 },
            { 6609, 10, -4 },
            { -25989, 10, -4 },
            { 17174, 10, -4 },
            { -22067, 10, -4 },
            { -12779, 10, -4 },
            { -265, 10, -2 },
            { -13306, 10, -4 }
          },
          z {
            { 19903, 10, -4 },
            { -16992, 10, -4 },
            { -7019, 10, -4 },
            { 4336, 10, -4 },
            { 16541, 10, -4 },
            { -1886, 10, -4 },
            { 2105, 10, -4 },
            { -468, 10, -3 },
            { -586, 10, -4 },
            { 6069, 10, -4 },
            { 2504, 10, -4 },
            { 11, 10, -3 },
            { -315, 10, -3 },
            { -6228, 10, -4 },
            { 4331, 10, -4 },
            { -695, 10, -4 },
            { -17077, 10, -4 },
            { -6146, 10, -4 },
            { -2011, 10, -4 },
            { 1859, 10, -4 },
            { -2162, 10, -3 },
            { -704, 10, -4 },
            { 5311, 10, -4 },
            { 9123, 10, -4 },
            { 6604, 10, -4 },
            { 9999, 10, -4 },
            { 12948, 10, -4 },
            { -15551, 10, -4 },
            { 10397, 10, -4 },
            { 13442, 10, -4 },
            { -614, 10, -4 },
            { 6211, 10, -4 },
            { -10349, 10, -4 },
            { 1785, 10, -4 },
            { -3311, 10, -4 },
            { 13686, 10, -4 },
            { -442, 10, -3 },
            { 10247, 10, -4 },
            { -23392, 10, -4 },
            { -2027, 10, -3 },
            { -19624, 10, -4 },
            { -17075, 10, -4 },
            { -2491, 10, -4 },
            { -25214, 10, -4 },
            { -25193, 10, -4 },
            { -26709, 10, -4 },
            { -3107, 10, -4 },
            { 24804, 10, -4 },
            { -17957, 10, -4 },
            { 8207, 10, -4 },
            { 744, 10, -3 },
            { 19841, 10, -4 },
            { 10098, 10, -4 },
            { 6626, 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 "0000167B00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 853201, 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 { 61005, 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 {
                "11089746 13 16415478242689255409",
                "11405975 8 17632571682193484114",
                "12035758 1 17988634174017192034",
                "12166972 35 17676496033968239340",
                "12236239 1 17676492726658889228",
                "12403259 226 18409721893736980988",
                "12403259 415 18273209807392942832",
                "12422481 6 18272937094033081419",
                "12553582 1 18336536187920657921",
                "12596602 18 17530688709981347392",
                "12633257 1 17346878983073484817",
                "12788726 201 17559976422780784224",
                "13009979 54 18040724623498382636",
                "13140716 1 18269557298632205321",
                "13224815 77 18341044211649082573",
                "13583140 156 17605248822522361013",
                "13675066 3 18131064961016990744",
                "14178342 30 18198913500106291985",
                "14341114 176 18333734623655404680",
                "14420673 8 18266178327554450298",
                "14955137 171 18343309162431121112",
                "15196674 1 18410571820488271768",
                "15209289 33 18259983781737205483",
                "15375358 24 10015588319642006028",
                "15685185 35 16883879198764643004",
                "15788980 27 18334008389213278647",
                "16945 1 18337660983994285109",
                "17349148 13 18060416932485737076",
                "1813 80 17313100882008974301",
                "18769570 83 14477243734549994283",
                "19591789 44 18410570712597569590",
                "19784866 170 18342183258756695319",
                "200 152 12973881537942763441",
                "20028762 73 18201432627322284247",
                "20261772 1 18343581875785096685",
                "20739085 24 18337118972254936141",
                "21033648 29 17703208647020917568",
                "21267235 1 18336833001000990714",
                "22182313 1 17986679172821566300",
                "22950370 63 18333453140378929112",
                "23402539 116 18060124428265145212",
                "23522609 53 18046380545381841237",
                "23559900 14 18336539426278234024",
                "2838139 119 14547354017018741105",
                "296302 2 11527951166068656197",
                "335352 9 18339074900239877805",
                "350125 39 18410016537183479020",
                "392239 28 18336282214379199563",
                "465052 167 18334867133532837587",
                "5104073 3 18130785728103029363",
                "57724786 102 16486680485511222192",
                "59755656 215 18261110729706284467"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 50572, 10, -2 },
                { 114, 10, -1 },
                { 23, 10, -1 },
                { 138, 10, -2 },
                { 123, 10, -2 },
                { 62, 10, -2 },
                { -31, 10, -2 },
                { -398, 10, -2 },
                { 432, 10, -2 },
                { 34, 10, -2 },
                { 1, 10, -2 },
                { -47, 10, -2 },
                { -33, 10, -2 },
                { 9, 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 { 1095319, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2731, 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 "2010.05.05"
          },
          value ivec {
            1,
            2
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "22",
        "1 -0.68",
        "10 0.34",
        "13 0.28",
        "14 0.28",
        "18 0.14",
        "19 -0.28",
        "2 -0.68",
        "20 0.45",
        "22 -0.29",
        "23 -0.14",
        "24 0.34",
        "25 -0.14",
        "26 0.54",
        "3 -0.57",
        "4 -0.68",
        "47 0.15",
        "48 0.4",
        "49 0.4",
        "5 -0.57",
        "50 0.15",
        "53 0.15",
        "54 0.4"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
      value fval { 34, 10, -1 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "12",
        "1 1 acceptor",
        "1 1 donor",
        "1 2 acceptor",
        "1 2 donor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 4 donor",
        "1 5 acceptor",
        "5 6 7 10 12 15 rings",
        "6 14 19 22 23 25 26 rings",
        "6 6 7 8 9 11 13 rings",
        "6 8 9 14 16 18 19 rings"
      }
    }
  },
  count {
    heavy-atom 26,
    atom-chiral 7,
    atom-chiral-def 7,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 9
  }
}