PC-Compound ::= {
  id {
    id cid 92129
  },
  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 {
      o,
      o,
      o,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      17,
      17,
      18,
      18,
      19,
      20,
      22,
      22,
      23,
      23,
      24,
      25,
      26,
      26,
      28,
      28,
      28,
      29,
      29,
      29
    },
    aid2 {
      14,
      16,
      16,
      20,
      26,
      21,
      26,
      19,
      40,
      24,
      28,
      25,
      29,
      27,
      43,
      10,
      11,
      16,
      30,
      12,
      14,
      31,
      13,
      17,
      32,
      15,
      33,
      34,
      15,
      18,
      35,
      36,
      19,
      22,
      23,
      20,
      37,
      21,
      21,
      25,
      38,
      24,
      39,
      27,
      27,
      41,
      42,
      44,
      45,
      46,
      47,
      48,
      49
    },
    order {
      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,
      double,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 9,
      above 10,
      top 11,
      bottom 16,
      below 30,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 9,
      top 12,
      bottom 14,
      below 31,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 11,
      above 9,
      top 13,
      bottom 17,
      below 32,
      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
      },
      conformers {
        {
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            { -2878, 10, -4 },
            { 129, 10, -3 },
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            { 16312, 10, -4 },
            { 13339, 10, -4 },
            { -4558, 10, -4 },
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            { -16608, 10, -4 },
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            { -39029, 10, -4 },
            { -46309, 10, -4 },
            { -56197, 10, -4 }
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          y {
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            { 15356, 10, -4 },
            { 9706, 10, -4 },
            { -41, 10, -2 },
            { 9328, 10, -4 }
          },
          z {
            { -5011, 10, -4 },
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            { 16084, 10, -4 },
            { -645, 10, -4 },
            { -15, 10, -1 },
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            { 13034, 10, -4 },
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            { 584, 10, -3 },
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            { -6854, 10, -4 },
            { -12139, 10, -4 },
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            { 8909, 10, -4 },
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            { 2516, 10, -3 },
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            { -1501, 10, -3 },
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            { -20675, 10, -4 },
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            { 3596, 10, -4 },
            { -471, 10, -3 },
            { -36964, 10, -4 },
            { -44283, 10, -4 },
            { -36085, 10, -4 },
            { 32803, 10, -4 },
            { 23421, 10, -4 },
            { 29008, 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 "000167E100000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1051559, 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 { 61149, 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 {
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                "13134695 92 16964037555629112350",
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                "13583140 156 17531510019656072544",
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                "14840074 17 16460492574995912712",
                "15324884 4 17898593994292484971",
                "17357779 13 17767946981052433407",
                "17492 54 17826474964931696439",
                "1813 80 17757552228336013178",
                "20600515 1 16815700715206224353",
                "21033648 29 18337105679262791312",
                "21304303 282 17102223343652255470",
                "22182313 1 18200883984431627398",
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                "23536364 44 17188993224099463510",
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                "238 59 17905865016793364463",
                "3187 122 18044095889146806699",
                "350125 39 17983863568973321432",
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                "4340502 62 18200891603634863907",
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                "5252454 2 18410013252044986264",
                "633830 44 17774728541334220857",
                "81228 2 18118396482536609891",
                "9862522 239 18260537931260348089",
                "9925002 15 17974300012450040751"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 54985, 10, -2 },
                { 836, 10, -2 },
                { 397, 10, -2 },
                { 225, 10, -2 },
                { 509, 10, -2 },
                { 333, 10, -2 },
                { 14, 10, -1 },
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                { -134, 10, -2 },
                { 217, 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 { 1236198, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2904, 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 {
        "33",
        "1 -0.43",
        "11 0.29",
        "12 0.14",
        "13 -0.14",
        "14 0.28",
        "15 -0.14",
        "16 0.66",
        "17 -0.14",
        "18 -0.15",
        "19 0.08",
        "2 -0.57",
        "20 0.08",
        "21 0.08",
        "22 -0.15",
        "23 -0.15",
        "24 0.08",
        "25 0.08",
        "26 0.56",
        "27 0.08",
        "28 0.28",
        "29 0.28",
        "3 -0.36",
        "37 0.15",
        "38 0.15",
        "39 0.15",
        "4 -0.36",
        "40 0.45",
        "43 0.45",
        "5 -0.53",
        "6 -0.36",
        "7 -0.36",
        "8 -0.53",
        "9 0.06"
      }
    },
    {
      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 { 44, 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 2 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 donor",
        "1 6 acceptor",
        "1 7 acceptor",
        "1 8 donor",
        "5 1 9 10 14 16 rings",
        "5 3 4 20 21 26 rings",
        "6 13 15 18 19 20 21 rings",
        "6 17 22 23 24 25 27 rings",
        "6 9 10 11 12 13 15 rings"
      }
    }
  },
  count {
    heavy-atom 29,
    atom-chiral 3,
    atom-chiral-def 3,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 36
  }
}