PC-Compound ::= {
  id {
    id cid 3213
  },
  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
    },
    element {
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      2,
      2,
      3,
      3,
      3,
      4,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      10,
      11,
      11,
      11,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      17,
      17,
      18,
      19
    },
    aid2 {
      4,
      10,
      20,
      16,
      19,
      4,
      5,
      6,
      7,
      9,
      11,
      10,
      12,
      8,
      13,
      9,
      15,
      16,
      14,
      21,
      22,
      23,
      17,
      24,
      25,
      26,
      27,
      18,
      28,
      19,
      29,
      30,
      18,
      31,
      32,
      33
    },
    order {
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      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,
        30,
        31,
        32,
        33
      },
      conformers {
        {
          x {
            { -14359, 10, -4 },
            { 42492, 10, -4 },
            { -5334, 10, -4 },
            { -2385, 10, -4 },
            { 5347, 10, -4 },
            { -19587, 10, -4 },
            { 10723, 10, -4 },
            { 21319, 10, -4 },
            { 18625, 10, -4 },
            { -24934, 10, -4 },
            { 2682, 10, -4 },
            { -28447, 10, -4 },
            { 13198, 10, -4 },
            { -38707, 10, -4 },
            { 34641, 10, -4 },
            { 29558, 10, -4 },
            { -42247, 10, -4 },
            { -47279, 10, -4 },
            { 44693, 10, -4 },
            { -15377, 10, -4 },
            { 1034, 10, -4 },
            { 10542, 10, -4 },
            { -6023, 10, -4 },
            { -25035, 10, -4 },
            { 1882, 10, -3 },
            { 18809, 10, -4 },
            { 3987, 10, -4 },
            { -42632, 10, -4 },
            { 37479, 10, -4 },
            { 28693, 10, -4 },
            { -49106, 10, -4 },
            { -58032, 10, -4 },
            { 55136, 10, -4 }
          },
          y {
            { 17331, 10, -4 },
            { -12304, 10, -4 },
            { -3043, 10, -4 },
            { 10569, 10, -4 },
            { -12256, 10, -4 },
            { -4337, 10, -4 },
            { 15504, 10, -4 },
            { 627, 10, -3 },
            { -7559, 10, -4 },
            { 8546, 10, -4 },
            { -27022, 10, -4 },
            { -15315, 10, -4 },
            { 30268, 10, -4 },
            { 1103, 10, -3 },
            { 10552, 10, -4 },
            { -16243, 10, -4 },
            { -12993, 10, -4 },
            { -5, 10, -4 },
            { 1005, 10, -4 },
            { 2738, 10, -3 },
            { -30584, 10, -4 },
            { -33013, 10, -4 },
            { -29396, 10, -4 },
            { -25596, 10, -4 },
            { 33201, 10, -4 },
            { 33195, 10, -4 },
            { 36159, 10, -4 },
            { 21144, 10, -4 },
            { 21023, 10, -4 },
            { -27037, 10, -4 },
            { -21424, 10, -4 },
            { 1585, 10, -4 },
            { 3955, 10, -4 }
          },
          z {
            { -4, 10, -4 },
            { -5, 10, -4 },
            { 0, 10, 0 },
            { 1, 10, -4 },
            { 0, 10, 0 },
            { 3, 10, -4 },
            { 6, 10, -4 },
            { 5, 10, -4 },
            { -1, 10, -4 },
            { -5, 10, -4 },
            { -4, 10, -4 },
            { 8, 10, -4 },
            { 0, 10, 0 },
            { -1, 10, -3 },
            { 5, 10, -4 },
            { -5, 10, -4 },
            { 8, 10, -4 },
            { -3, 10, -4 },
            { 0, 10, 0 },
            { -6, 10, -4 },
            { -10216, 10, -4 },
            { 4632, 10, -4 },
            { 6134, 10, -4 },
            { -221, 10, -4 },
            { 8932, 10, -4 },
            { -894, 10, -3 },
            { 5, 10, -4 },
            { -2, 10, -3 },
            { 9, 10, -4 },
            { -272, 10, -4 },
            { -42, 10, -4 },
            { -19, 10, -4 },
            { 0, 10, 0 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "00000C8D00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 593521, 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 { 35726, 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 {
                "10062212 137 18411130342573068963",
                "10608611 8 18408881854469306349",
                "10616163 171 18411702123169375887",
                "10967382 1 18410573968129993414",
                "11132069 177 18410006624314109250",
                "11471102 20 18410289216161690901",
                "11680986 33 18119251906925069914",
                "11806522 49 18410011056678141085",
                "12011746 2 18410014346939698678",
                "12032990 46 18411984628869146086",
                "12236239 1 17847062199206751543",
                "12403259 226 18408598184500693317",
                "13140716 1 18194401314812325433",
                "13221675 6 18410854360801312775",
                "13862211 1 18410568479156845674",
                "14790565 3 18337681930925120004",
                "15196674 1 18410573989451719174",
                "15230672 131 13290806466400182755",
                "15442244 35 18411983529188986137",
                "15536298 74 18342738541713445376",
                "16945 1 18266741479312636484",
                "17804303 29 18410578396304624685",
                "18186145 218 17676479579885165847",
                "19591789 44 18338517568235690887",
                "200 152 18131063844984740303",
                "20028762 73 18129942420181853871",
                "20645477 70 18412261714284136215",
                "21029758 11 18412824689759343857",
                "21267235 1 18411146822130507639",
                "21421861 104 17753893805120434483",
                "221490 88 18263650730488773475",
                "2334 1 18410855451939121358",
                "23366157 5 17969499492975361964",
                "23402539 116 18342730819641991142",
                "23463225 33 18409449180561586820",
                "23558518 356 17683801390823096554",
                "23559900 14 18340763823230727504",
                "2748010 2 18339073800981236412",
                "2871803 45 18335135367204593223",
                "335352 9 18338798905878566765",
                "34934 24 18337947866777965319",
                "350125 39 18410016571954648041",
                "4214541 1 18410856534271204741",
                "5104073 3 18411419509698726393",
                "537710 114 18409454687089643884",
                "69090 78 18341610438330377702",
                "7364860 26 18268992153782158416",
                "8809292 202 18260553346325533923",
                "9709674 26 18337394949662802451",
                "9981440 41 17401198370901412280"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 38105, 10, -2 },
                { 822, 10, -2 },
                { 254, 10, -2 },
                { 61, 10, -2 },
                { 211, 10, -2 },
                { 34, 10, -2 },
                { 0, 10, 0 },
                { -109, 10, -2 },
                { 0, 10, 0 },
                { -73, 10, -2 },
                { 0, 10, 0 },
                { 1, 10, -2 },
                { 0, 10, 0 },
                { 0, 10, 0 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 874744, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1986, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 4, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2010.05.05"
          },
          value ivec {
            1
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "23",
        "1 0.03",
        "10 -0.15",
        "11 0.14",
        "12 -0.15",
        "13 0.14",
        "14 -0.15",
        "15 -0.15",
        "16 0.16",
        "17 -0.15",
        "18 -0.15",
        "19 0.16",
        "2 -0.62",
        "20 0.27",
        "24 0.15",
        "28 0.15",
        "29 0.15",
        "30 0.15",
        "31 0.15",
        "32 0.15",
        "33 0.15",
        "4 -0.15",
        "5 -0.14",
        "7 -0.14"
      }
    },
    {
      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 { 0, 10, 0 }
    },
    {
      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 {
        "7",
        "1 1 cation",
        "1 1 donor",
        "1 2 acceptor",
        "5 1 3 4 6 10 rings",
        "6 2 8 9 15 16 19 rings",
        "6 3 4 5 7 8 9 rings",
        "6 6 10 12 14 17 18 rings"
      }
    }
  },
  count {
    heavy-atom 19,
    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 2
  }
}