PC-Compound ::= {
  id {
    id cid 5461103
  },
  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
    },
    element {
      o,
      o,
      o,
      o,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      13,
      15,
      15,
      16,
      16,
      17,
      17,
      18,
      18,
      19,
      19
    },
    aid2 {
      11,
      15,
      14,
      34,
      14,
      20,
      35,
      7,
      28,
      29,
      7,
      8,
      21,
      22,
      14,
      23,
      9,
      10,
      12,
      24,
      13,
      25,
      12,
      13,
      26,
      27,
      16,
      17,
      18,
      30,
      19,
      31,
      20,
      32,
      20,
      33
    },
    order {
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 7,
      above 5,
      top 6,
      bottom 14,
      below 23,
      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
      },
      conformers {
        {
          x {
            { 19002, 10, -4 },
            { -26207, 10, -4 },
            { -45738, 10, -4 },
            { 53458, 10, -4 },
            { -55318, 10, -4 },
            { -36191, 10, -4 },
            { -40867, 10, -4 },
            { -21405, 10, -4 },
            { -12481, 10, -4 },
            { -17081, 10, -4 },
            { 5686, 10, -4 },
            { 1163, 10, -4 },
            { -3437, 10, -4 },
            { -38112, 10, -4 },
            { 27657, 10, -4 },
            { 24584, 10, -4 },
            { 39156, 10, -4 },
            { 33304, 10, -4 },
            { 47877, 10, -4 },
            { 4495, 10, -3 },
            { -38604, 10, -4 },
            { -41617, 10, -4 },
            { -36148, 10, -4 },
            { -15906, 10, -4 },
            { -24106, 10, -4 },
            { 8014, 10, -4 },
            { 28, 10, -4 },
            { -57628, 10, -4 },
            { -60048, 10, -4 },
            { 15705, 10, -4 },
            { 41443, 10, -4 },
            { 30997, 10, -4 },
            { 56916, 10, -4 },
            { -24556, 10, -4 },
            { 60978, 10, -4 }
          },
          y {
            { -18814, 10, -4 },
            { 22106, 10, -4 },
            { 23029, 10, -4 },
            { 24201, 10, -4 },
            { 2437, 10, -4 },
            { -809, 10, -3 },
            { 33, 10, -2 },
            { -1096, 10, -3 },
            { -4247, 10, -4 },
            { -20252, 10, -4 },
            { -16236, 10, -4 },
            { -6905, 10, -4 },
            { -22909, 10, -4 },
            { 16981, 10, -4 },
            { -8006, 10, -4 },
            { 2952, 10, -4 },
            { -8446, 10, -4 },
            { 13838, 10, -4 },
            { 2439, 10, -4 },
            { 13581, 10, -4 },
            { -587, 10, -3 },
            { -17359, 10, -4 },
            { 2767, 10, -4 },
            { 2979, 10, -4 },
            { -2548, 10, -3 },
            { -173, 10, -3 },
            { -30178, 10, -4 },
            { -6438, 10, -4 },
            { 2314, 10, -4 },
            { 3298, 10, -4 },
            { -17112, 10, -4 },
            { 22469, 10, -4 },
            { 2114, 10, -4 },
            { 30992, 10, -4 },
            { 22319, 10, -4 }
          },
          z {
            { 608, 10, -4 },
            { 3192, 10, -4 },
            { -8309, 10, -4 },
            { 137, 10, -3 },
            { 7097, 10, -4 },
            { -4076, 10, -4 },
            { 5119, 10, -4 },
            { -2818, 10, -4 },
            { -11008, 10, -4 },
            { 6495, 10, -4 },
            { -521, 10, -4 },
            { -9851, 10, -4 },
            { 7652, 10, -4 },
            { -879, 10, -4 },
            { 797, 10, -4 },
            { 866, 10, -3 },
            { -6878, 10, -4 },
            { 8853, 10, -4 },
            { -6684, 10, -4 },
            { 1181, 10, -4 },
            { -14562, 10, -4 },
            { -1743, 10, -4 },
            { 14997, 10, -4 },
            { -18357, 10, -4 },
            { 12921, 10, -4 },
            { -16514, 10, -4 },
            { 14947, 10, -4 },
            { 11554, 10, -4 },
            { -1938, 10, -4 },
            { 14904, 10, -4 },
            { -13008, 10, -4 },
            { 15039, 10, -4 },
            { -12708, 10, -4 },
            { -621, 10, -4 },
            { -4504, 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 "0053546F00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 565752, 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 { 45728, 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 18411979139553171960",
                "11405975 8 18333728031609138362",
                "11595378 159 17313096419654095325",
                "11796584 16 11023825037710357293",
                "12363563 72 10447644742365729118",
                "12403259 415 18335989666654772965",
                "12596602 18 16805608100617609465",
                "12633257 1 14851902334783936937",
                "12892183 10 17821732702419293971",
                "14123255 352 18408882910835920093",
                "1420 369 9079108981687278765",
                "14787075 74 18412823603865633195",
                "14848178 5 8502366715963519897",
                "14848178 96 18338792312829765713",
                "15163728 17 17346056484236190021",
                "15196674 1 18411980251938859720",
                "15209294 21 18260829284904660143",
                "15239154 128 18411699867915347965",
                "17834072 32 18410856517007088969",
                "17868525 174 17756131294388127010",
                "17959699 21 18413672417893548018",
                "193927 3 10881679070522501432",
                "19862831 5 14045739309639382975",
                "20374829 77 10592043544433269895",
                "20645477 56 18341903995461756599",
                "20645477 70 17274835644707375966",
                "21652331 79 18412545397016266713",
                "21864079 5 18409721846470676667",
                "221357 26 18060701680043164392",
                "23227448 37 18341611555390763093",
                "23402655 69 17917713543542383006",
                "23559900 14 18198341749870596886",
                "26918003 58 12035712233167477494",
                "2838139 119 18271799095071705245",
                "316301 35 9439141827353153204",
                "4028521 119 18343864407191893553",
                "474 4 18259987080340563039",
                "5104073 3 18114179709483792659",
                "633830 44 18411974754718721222",
                "6442390 28 18334017189738983362",
                "76465 3 9727364519391056094",
                "7808743 9 18337106894970001424"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 38313, 10, -2 },
                { 115, 10, -1 },
                { 256, 10, -2 },
                { 98, 10, -2 },
                { 81, 10, -2 },
                { 63, 10, -2 },
                { -5, 10, -2 },
                { 8, 10, 0 },
                { 9, 10, -2 },
                { -51, 10, -2 },
                { 27, 10, -2 },
                { -2, 10, -2 },
                { -6, 10, -2 },
                { 68, 10, -2 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 820284, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 2118, 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,
            20,
            8,
            2,
            24,
            11,
            7,
            23,
            5,
            15,
            12,
            21,
            22,
            13,
            10,
            18,
            16,
            4,
            9,
            6,
            3,
            14,
            19,
            17
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "32",
        "1 -0.17",
        "10 -0.15",
        "11 0.08",
        "12 -0.15",
        "13 -0.15",
        "14 0.66",
        "15 0.08",
        "16 -0.15",
        "17 -0.15",
        "18 -0.15",
        "19 -0.15",
        "2 -0.65",
        "20 0.08",
        "24 0.15",
        "25 0.15",
        "26 0.15",
        "27 0.15",
        "28 0.36",
        "29 0.36",
        "3 -0.57",
        "30 0.15",
        "31 0.15",
        "32 0.15",
        "33 0.15",
        "34 0.5",
        "35 0.45",
        "4 -0.53",
        "5 -0.99",
        "6 0.14",
        "7 0.33",
        "8 -0.14",
        "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 { 5, 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 {
        "9",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 donor",
        "1 5 cation",
        "1 5 donor",
        "3 2 3 14 anion",
        "6 15 16 17 18 19 20 rings",
        "6 8 9 10 11 12 13 rings"
      }
    }
  },
  count {
    heavy-atom 20,
    atom-chiral 1,
    atom-chiral-def 1,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}