PC-Compound ::= {
  id {
    id cid 4790661
  },
  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
    },
    element {
      s,
      f,
      f,
      o,
      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,
      2,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      10,
      10,
      11,
      11,
      12,
      13,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      17,
      18,
      18,
      19,
      20,
      20,
      21,
      21,
      22,
      22
    },
    aid2 {
      9,
      17,
      19,
      23,
      16,
      7,
      8,
      9,
      16,
      18,
      34,
      11,
      13,
      12,
      14,
      10,
      15,
      16,
      12,
      24,
      25,
      26,
      27,
      28,
      29,
      30,
      31,
      17,
      32,
      33,
      19,
      20,
      21,
      22,
      35,
      23,
      36,
      23,
      37
    },
    order {
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      double,
      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,
        34,
        35,
        36,
        37
      },
      conformers {
        {
          x {
            { 35158, 10, -4 },
            { -35245, 10, -4 },
            { -61084, 10, -4 },
            { 1794, 10, -4 },
            { 28797, 10, -4 },
            { -12172, 10, -4 },
            { 33644, 10, -4 },
            { 29603, 10, -4 },
            { 24046, 10, -4 },
            { 11507, 10, -4 },
            { 37477, 10, -4 },
            { 34921, 10, -4 },
            { 34198, 10, -4 },
            { 25205, 10, -4 },
            { 10568, 10, -4 },
            { 19, 10, -4 },
            { 22859, 10, -4 },
            { -24536, 10, -4 },
            { -35987, 10, -4 },
            { -25432, 10, -4 },
            { -48333, 10, -4 },
            { -37778, 10, -4 },
            { -49229, 10, -4 },
            { 4166, 10, -3 },
            { 36771, 10, -4 },
            { 24311, 10, -4 },
            { 41051, 10, -4 },
            { 3779, 10, -3 },
            { 2615, 10, -3 },
            { 31304, 10, -4 },
            { 14703, 10, -4 },
            { 1655, 10, -4 },
            { 25212, 10, -4 },
            { -12347, 10, -4 },
            { -17196, 10, -4 },
            { -57248, 10, -4 },
            { -385, 10, -2 }
          },
          y {
            { -21196, 10, -4 },
            { -22376, 10, -4 },
            { 16442, 10, -4 },
            { 7812, 10, -4 },
            { 444, 10, -3 },
            { -9236, 10, -4 },
            { 12755, 10, -4 },
            { 11171, 10, -4 },
            { -8215, 10, -4 },
            { -12777, 10, -4 },
            { 24668, 10, -4 },
            { 23664, 10, -4 },
            { 8595, 10, -4 },
            { 507, 10, -3 },
            { -2676, 10, -3 },
            { -3664, 10, -4 },
            { -32701, 10, -4 },
            { -2772, 10, -4 },
            { -9588, 10, -4 },
            { 10533, 10, -4 },
            { -3097, 10, -4 },
            { 17023, 10, -4 },
            { 10209, 10, -4 },
            { 33168, 10, -4 },
            { 31249, 10, -4 },
            { 5717, 10, -4 },
            { 17, 10, -3 },
            { 16794, 10, -4 },
            { 12203, 10, -4 },
            { -3668, 10, -4 },
            { 2013, 10, -4 },
            { -32493, 10, -4 },
            { -43245, 10, -4 },
            { -1882, 10, -3 },
            { 16645, 10, -4 },
            { -84, 10, -2 },
            { 27384, 10, -4 }
          },
          z {
            { -777, 10, -4 },
            { -7525, 10, -4 },
            { 453, 10, -4 },
            { 84, 10, -2 },
            { -1447, 10, -4 },
            { 591, 10, -4 },
            { 8477, 10, -4 },
            { -13493, 10, -4 },
            { 341, 10, -4 },
            { 2977, 10, -4 },
            { 2721, 10, -4 },
            { -1118, 10, -3 },
            { 22663, 10, -4 },
            { -26231, 10, -4 },
            { 4155, 10, -4 },
            { 4437, 10, -4 },
            { 2317, 10, -4 },
            { 554, 10, -4 },
            { -3571, 10, -4 },
            { 4646, 10, -4 },
            { -3606, 10, -4 },
            { 4611, 10, -4 },
            { 486, 10, -4 },
            { 7932, 10, -4 },
            { -18661, 10, -4 },
            { 26371, 10, -4 },
            { 24026, 10, -4 },
            { 28976, 10, -4 },
            { -3449, 10, -3 },
            { -28731, 10, -4 },
            { -2574, 10, -3 },
            { 6358, 10, -4 },
            { 2679, 10, -4 },
            { -2798, 10, -4 },
            { 7998, 10, -4 },
            { -6817, 10, -4 },
            { 7793, 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 "0049198500000002"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 685552, 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 { 30447, 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 {
                "10498660 4 18343025522923034889",
                "11405975 8 18335984181828886779",
                "11582403 64 16771239644077558122",
                "11640471 11 17389386232085398260",
                "11725454 13 16914799591613600080",
                "12633257 1 15286194137772382840",
                "12788726 201 17346044359960563921",
                "13224815 77 18408892853600690979",
                "13617811 41 18265600152616684869",
                "13965767 371 17968645146955515636",
                "14170010 4 18338234865283169834",
                "144659 39 16629664267410965262",
                "15210252 30 18262246606986101964",
                "17349148 13 18041272261682052411",
                "18186145 218 17458346316688480051",
                "18681886 176 18200588108213925722",
                "21709351 56 18337102389227723678",
                "22149856 69 18337126631067524283",
                "22393880 68 18272096019035035526",
                "2255824 54 18335423413756002186",
                "23559900 14 18341045224971513082",
                "3004659 81 18269834229465198403",
                "312423 11 18129393622065459971",
                "350125 39 18337671919339716604",
                "469060 322 17902814173091222211",
                "474 4 18113621204768410651",
                "5104073 3 18411699855779890459",
                "5281201 14 18115871802297182477",
                "543358 83 18341054003963514475",
                "5895379 119 16772121228537467992",
                "633830 44 17967250892927811939",
                "67856867 119 18411129230018193122",
                "7364860 26 18340486664944017106",
                "7808743 9 17976543042036245312",
                "84936 182 18341897407007921776",
                "960060 61 13614245896967020361",
                "9981440 41 18192147307665285242"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 4468, 10, -1 },
                { 1068, 10, -2 },
                { 307, 10, -2 },
                { 143, 10, -2 },
                { 1544, 10, -2 },
                { 143, 10, -2 },
                { -36, 10, -2 },
                { -468, 10, -2 },
                { -37, 10, -2 },
                { -269, 10, -2 },
                { 0, 10, 0 },
                { -191, 10, -2 },
                { -63, 10, -2 },
                { -76, 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 { 969328, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2488, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 6, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
            2,
            19,
            18,
            1,
            3,
            4,
            13,
            6,
            14,
            7,
            10,
            5,
            11,
            8,
            9,
            12,
            17,
            15,
            16
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "31",
        "1 -0.08",
        "10 -0.09",
        "11 -0.15",
        "12 -0.15",
        "13 0.18",
        "14 0.18",
        "15 -0.15",
        "16 0.72",
        "17 -0.11",
        "18 0.12",
        "19 0.19",
        "2 -0.19",
        "20 -0.15",
        "21 -0.15",
        "22 -0.15",
        "23 0.19",
        "24 0.15",
        "25 0.15",
        "3 -0.19",
        "32 0.15",
        "33 0.15",
        "34 0.37",
        "35 0.15",
        "36 0.15",
        "37 0.15",
        "4 -0.57",
        "5 0.38",
        "6 -0.55",
        "7 -0.33",
        "8 -0.33",
        "9 -0.04"
      }
    },
    {
      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 { 4, 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 {
        "6",
        "1 4 acceptor",
        "1 5 cation",
        "1 6 donor",
        "5 1 9 10 15 17 rings",
        "5 5 7 8 11 12 rings",
        "6 18 19 20 21 22 23 rings"
      }
    }
  },
  count {
    heavy-atom 23,
    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
  }
}