PC-Compound ::= {
  id {
    id cid 227685
  },
  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
    },
    element {
      o,
      o,
      o,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      9,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      15,
      15
    },
    aid2 {
      5,
      12,
      10,
      11,
      10,
      6,
      7,
      10,
      8,
      9,
      8,
      16,
      9,
      17,
      18,
      19,
      13,
      20,
      21,
      14,
      22,
      23,
      24,
      25,
      26,
      15,
      27,
      28,
      29
    },
    order {
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { -29586, 10, -4 },
            { 31669, 10, -4 },
            { 32002, 10, -4 },
            { 11428, 10, -4 },
            { -1614, 10, -3 },
            { 3686, 10, -4 },
            { 5387, 10, -4 },
            { -10097, 10, -4 },
            { -8397, 10, -4 },
            { 25801, 10, -4 },
            { 45851, 10, -4 },
            { -36102, 10, -4 },
            { 50434, 10, -4 },
            { -50272, 10, -4 },
            { -55662, 10, -4 },
            { 8191, 10, -4 },
            { 11027, 10, -4 },
            { -1608, 10, -3 },
            { -12662, 10, -4 },
            { 48354, 10, -4 },
            { 50768, 10, -4 },
            { -31171, 10, -4 },
            { -35979, 10, -4 },
            { 61252, 10, -4 },
            { 47819, 10, -4 },
            { 45445, 10, -4 },
            { -56512, 10, -4 },
            { -66048, 10, -4 },
            { -49888, 10, -4 }
          },
          y {
            { -3737, 10, -4 },
            { 6037, 10, -4 },
            { -16566, 10, -4 },
            { -5583, 10, -4 },
            { -4339, 10, -4 },
            { -1713, 10, -3 },
            { 6588, 10, -4 },
            { -1651, 10, -3 },
            { 7211, 10, -4 },
            { -6229, 10, -4 },
            { 6696, 10, -4 },
            { 8524, 10, -4 },
            { 20974, 10, -4 },
            { 5593, 10, -4 },
            { 8471, 10, -4 },
            { -26713, 10, -4 },
            { 15817, 10, -4 },
            { -25538, 10, -4 },
            { 16822, 10, -4 },
            { 3432, 10, -4 },
            { 12, 10, -3 },
            { 13608, 10, -4 },
            { 15109, 10, -4 },
            { 21844, 10, -4 },
            { 24432, 10, -4 },
            { 27689, 10, -4 },
            { 872, 10, -4 },
            { 61, 10, -2 },
            { 13193, 10, -4 }
          },
          z {
            { -6296, 10, -4 },
            { 415, 10, -4 },
            { 4763, 10, -4 },
            { -196, 10, -4 },
            { -4288, 10, -4 },
            { 914, 10, -4 },
            { -3351, 10, -4 },
            { -1133, 10, -4 },
            { -5397, 10, -4 },
            { 1935, 10, -4 },
            { 2257, 10, -4 },
            { -3007, 10, -4 },
            { 175, 10, -4 },
            { 655, 10, -4 },
            { 12554, 10, -4 },
            { 3363, 10, -4 },
            { -4378, 10, -4 },
            { -256, 10, -4 },
            { -811, 10, -3 },
            { 1241, 10, -3 },
            { -4995, 10, -4 },
            { 5382, 10, -4 },
            { -11769, 10, -4 },
            { 151, 10, -3 },
            { -988, 10, -3 },
            { 7241, 10, -4 },
            { -6888, 10, -4 },
            { 1459, 10, -3 },
            { 20424, 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 "0003796500000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 398576, 10, -4 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 20297, 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 {
                "100836 57 18343024406030869880",
                "10354089 29 18335707147505345009",
                "10493431 412 18335984254573869783",
                "10912923 1 18201711847788543959",
                "12390115 104 18269007529500807826",
                "12596602 18 18336836316673409673",
                "12670543 26 11527957729232410833",
                "13571099 22 10951758703224207478",
                "13675066 3 17894349943422251015",
                "13760787 5 18339069415603466503",
                "13955234 65 18335980866430840418",
                "14251764 75 17755034321292661164",
                "14252887 29 17895202039211550347",
                "14445660 50 18410008870750939934",
                "14911166 2 11527943456940034989",
                "15048467 5 18272932734425277697",
                "15242439 84 13039184810191493605",
                "15501527 16 18409447024741445596",
                "18785283 64 17169285929496153637",
                "204376 136 18411136931221647623",
                "20621476 91 16298672806023418273",
                "20645477 56 18187640323434711028",
                "212847 35 18059571364983541456",
                "21637258 2 13118283724212672137",
                "22224240 67 18260834808976213211",
                "23402539 116 17917986196091875989",
                "23402655 69 17988921188778878550",
                "23559900 14 18342453747560718094",
                "293599 30 18342177786372397668",
                "4047638 21 18411702071566042550",
                "449060 50 18334574650623525508",
                "449060 62 18412259536888359886",
                "5104073 3 18262226841920087482",
                "633830 44 18272931587769145935",
                "7364860 26 18338509756360189898",
                "76465 3 8214150646331891008"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 29109, 10, -2 },
                { 1114, 10, -2 },
                { 176, 10, -2 },
                { 8, 10, -1 },
                { 359, 10, -2 },
                { 2, 10, -1 },
                { 1, 10, -1 },
                { -697, 10, -2 },
                { 278, 10, -2 },
                { -153, 10, -2 },
                { 11, 10, -2 },
                { 64, 10, -2 },
                { -9, 10, -2 },
                { -5, 10, -1 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 591973, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1692, 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 "2012.02.08"
          },
          value ivec {
            1,
            16,
            14,
            11,
            12,
            4,
            7,
            18,
            20,
            25,
            23,
            10,
            21,
            24,
            19,
            27,
            22,
            3,
            9,
            26,
            2,
            6,
            8,
            5,
            17,
            15,
            13,
            28
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "21",
        "1 -0.36",
        "10 0.63",
        "11 0.28",
        "12 0.42",
        "14 -0.29",
        "15 -0.3",
        "16 0.15",
        "17 0.15",
        "18 0.15",
        "19 0.15",
        "2 -0.43",
        "27 0.15",
        "28 0.15",
        "29 0.15",
        "3 -0.57",
        "4 0.09",
        "5 0.08",
        "6 -0.15",
        "7 -0.15",
        "8 -0.15",
        "9 -0.15"
      }
    },
    {
      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 { 6, 10, 0 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "4",
        "1 1 acceptor",
        "1 15 hydrophobe",
        "1 3 acceptor",
        "6 4 5 6 7 8 9 rings"
      }
    }
  },
  count {
    heavy-atom 15,
    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 1
  }
}