PC-Compound ::= {
  id {
    id cid 67460
  },
  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
    },
    element {
      o,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      2,
      3,
      4,
      4,
      5,
      5,
      6,
      7,
      7,
      8,
      8,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      17
    },
    aid2 {
      3,
      6,
      3,
      4,
      8,
      5,
      6,
      10,
      7,
      11,
      12,
      9,
      13,
      9,
      18,
      19,
      14,
      20,
      15,
      21,
      16,
      22,
      17,
      23,
      16,
      24,
      17,
      25,
      26,
      27
    },
    order {
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      double,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      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
      },
      conformers {
        {
          x {
            { 6805, 10, -4 },
            { 5198, 10, -4 },
            { -186, 10, -3 },
            { 19014, 10, -4 },
            { -15935, 10, -4 },
            { 19419, 10, -4 },
            { -23065, 10, -4 },
            { -2052, 10, -4 },
            { -16078, 10, -4 },
            { 31192, 10, -4 },
            { -22675, 10, -4 },
            { 31177, 10, -4 },
            { -37088, 10, -4 },
            { 43185, 10, -4 },
            { -36607, 10, -4 },
            { 43151, 10, -4 },
            { -4378, 10, -3 },
            { 3063, 10, -4 },
            { -21526, 10, -4 },
            { 31389, 10, -4 },
            { -17218, 10, -4 },
            { 31068, 10, -4 },
            { -42961, 10, -4 },
            { 52653, 10, -4 },
            { -41898, 10, -4 },
            { 52606, 10, -4 },
            { -54643, 10, -4 }
          },
          y {
            { 13545, 10, -4 },
            { -8994, 10, -4 },
            { 3001, 10, -4 },
            { -5468, 10, -4 },
            { 3794, 10, -4 },
            { 8431, 10, -4 },
            { -8431, 10, -4 },
            { -21048, 10, -4 },
            { -20616, 10, -4 },
            { -12515, 10, -4 },
            { 16143, 10, -4 },
            { 15916, 10, -4 },
            { -7907, 10, -4 },
            { -5264, 10, -4 },
            { 16338, 10, -4 },
            { 8703, 10, -4 },
            { 4373, 10, -4 },
            { -30631, 10, -4 },
            { -30045, 10, -4 },
            { -23373, 10, -4 },
            { 25539, 10, -4 },
            { 26751, 10, -4 },
            { -17066, 10, -4 },
            { -10604, 10, -4 },
            { 25825, 10, -4 },
            { 1407, 10, -3 },
            { 459, 10, -3 }
          },
          z {
            { 15, 10, -4 },
            { 7, 10, -4 },
            { 11, 10, -4 },
            { 2, 10, -4 },
            { 8, 10, -4 },
            { 9, 10, -4 },
            { 4, 10, -4 },
            { 5, 10, -4 },
            { 6, 10, -4 },
            { -1, 10, -3 },
            { 1, 10, -4 },
            { 3, 10, -4 },
            { -8, 10, -4 },
            { -16, 10, -4 },
            { -12, 10, -4 },
            { -1, 10, -3 },
            { -15, 10, -4 },
            { 3, 10, -4 },
            { 2, 10, -4 },
            { -16, 10, -4 },
            { 3, 10, -4 },
            { 7, 10, -4 },
            { -12, 10, -4 },
            { -27, 10, -4 },
            { -19, 10, -4 },
            { -14, 10, -4 },
            { -25, 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 "0001078400000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 434564, 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 { 25595, 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 {
                "10411042 1 16825308330237775714",
                "10608611 8 18340484568757247080",
                "10616163 171 18340208604139493086",
                "10646746 165 18411138021916357652",
                "10967382 1 18410575054624681606",
                "11132069 177 18411414016393427384",
                "11471102 20 18411416202853449974",
                "11578080 2 16771534351173833483",
                "12173636 292 18411133645402647181",
                "12251169 10 18408321094685085062",
                "12390115 104 18200331926294106265",
                "12592029 89 18335141938499502779",
                "13140716 1 18410010992285280538",
                "13221675 6 18408884044369708450",
                "13380535 76 18412263926081458703",
                "138480 1 17690280408866089894",
                "14144814 61 18409729560274066834",
                "14866123 147 16832640384598276010",
                "15042514 8 18265619977679957435",
                "15196674 1 18410855460181000263",
                "15309172 13 18411427193685485491",
                "15375358 24 18272369780540613046",
                "15442244 35 18338233761254970106",
                "15536298 74 18341894082645088590",
                "16945 1 18194683897785219970",
                "17804303 29 18411704300332224844",
                "1813 80 16878501216867557070",
                "18186145 218 18341618066297634596",
                "200 152 17917705808258777725",
                "20510252 161 18343586235219360417",
                "20645477 56 18410291453776692840",
                "20645477 70 18271808982350288374",
                "21267235 1 18410302414396056114",
                "21501502 16 18338232781907474558",
                "21524375 3 18411136918210106231",
                "23402539 116 18343575248740366509",
                "23402655 69 18343300353363487308",
                "23463225 33 18335983090769711798",
                "23559900 14 18272369763888095498",
                "2748010 2 18410578378924146095",
                "3004659 81 18261965025589575518",
                "335352 9 18266458707245500214",
                "34934 24 18411131468228787130",
                "3545911 37 18411983572328400648",
                "4028521 119 18334005082531676573",
                "4214541 1 18410856555376646180",
                "474 4 17241615107633476468",
                "495365 180 17417798570261260746",
                "4990 188 18131639958749206084",
                "5104073 3 18410012143310175154",
                "54173680 148 18192714677071786923",
                "633830 44 18272089340476869853",
                "6430166 295 18409727348487293528",
                "69090 78 18413666924351028903",
                "7364860 26 18196935470008330350",
                "77779 3 18410294713603837068",
                "8809292 202 18335143136710871499",
                "9709674 26 18341056284644305454",
                "9981440 41 17179687468741351208"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 34398, 10, -2 },
                { 819, 10, -2 },
                { 205, 10, -2 },
                { 61, 10, -2 },
                { 143, 10, -2 },
                { 31, 10, -2 },
                { 0, 10, 0 },
                { -196, 10, -2 },
                { 1, 10, -2 },
                { -45, 10, -2 },
                { 0, 10, 0 },
                { 0, 10, 0 },
                { 1, 10, -2 },
                { 0, 10, 0 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 796892, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1784, 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 -0.28",
        "10 -0.15",
        "11 -0.15",
        "12 -0.15",
        "13 -0.15",
        "14 -0.15",
        "15 -0.15",
        "16 -0.15",
        "17 -0.15",
        "18 0.15",
        "19 0.15",
        "20 0.15",
        "21 0.15",
        "22 0.15",
        "23 0.15",
        "24 0.15",
        "25 0.15",
        "26 0.15",
        "27 0.15",
        "3 0.14",
        "6 0.14",
        "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 { 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 {
        "5",
        "1 1 acceptor",
        "5 1 2 3 4 6 rings",
        "6 2 3 5 7 8 9 rings",
        "6 4 6 10 12 14 16 rings",
        "6 5 7 11 13 15 17 rings"
      }
    }
  },
  count {
    heavy-atom 17,
    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
  }
}