PC-Compound ::= {
  id {
    id cid 4165466
  },
  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 {
      cl,
      o,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      16
    },
    aid2 {
      15,
      3,
      4,
      5,
      17,
      18,
      6,
      19,
      20,
      7,
      8,
      9,
      10,
      11,
      21,
      12,
      22,
      13,
      23,
      14,
      24,
      15,
      25,
      15,
      26,
      16,
      27,
      16,
      28,
      29
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      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 {
            { -57459, 10, -4 },
            { 423, 10, -3 },
            { -6929, 10, -4 },
            { 16516, 10, -4 },
            { -19556, 10, -4 },
            { 27881, 10, -4 },
            { -25355, 10, -4 },
            { -25349, 10, -4 },
            { 33193, 10, -4 },
            { 33199, 10, -4 },
            { -37098, 10, -4 },
            { -37092, 10, -4 },
            { 43822, 10, -4 },
            { 43827, 10, -4 },
            { -42967, 10, -4 },
            { 49138, 10, -4 },
            { -6608, 10, -4 },
            { -6608, 10, -4 },
            { 17058, 10, -4 },
            { 17058, 10, -4 },
            { -20856, 10, -4 },
            { -20844, 10, -4 },
            { 29124, 10, -4 },
            { 29135, 10, -4 },
            { -41563, 10, -4 },
            { -41552, 10, -4 },
            { 47955, 10, -4 },
            { 47963, 10, -4 },
            { 57411, 10, -4 }
          },
          y {
            { 1625, 10, -3 },
            { -7348, 10, -4 },
            { -16144, 10, -4 },
            { -14515, 10, -4 },
            { -8038, 10, -4 },
            { -4857, 10, -4 },
            { -4365, 10, -4 },
            { -428, 10, -3 },
            { -299, 10, -4 },
            { -379, 10, -4 },
            { 316, 10, -3 },
            { 3247, 10, -4 },
            { 8734, 10, -4 },
            { 8656, 10, -4 },
            { 6968, 10, -4 },
            { 13212, 10, -4 },
            { -22656, 10, -4 },
            { -226, 10, -2 },
            { -20968, 10, -4 },
            { -21024, 10, -4 },
            { -7259, 10, -4 },
            { -7108, 10, -4 },
            { -3696, 10, -4 },
            { -3837, 10, -4 },
            { 5991, 10, -4 },
            { 6144, 10, -4 },
            { 12287, 10, -4 },
            { 12149, 10, -4 },
            { 20248, 10, -4 }
          },
          z {
            { 5, 10, -3 },
            { -22, 10, -4 },
            { -5, 10, -3 },
            { -44, 10, -4 },
            { -24, 10, -4 },
            { -14, 10, -4 },
            { 12066, 10, -4 },
            { -12093, 10, -4 },
            { -1208, 10, -3 },
            { 1208, 10, -3 },
            { 1209, 10, -3 },
            { -12071, 10, -4 },
            { -12053, 10, -4 },
            { 12106, 10, -4 },
            { 21, 10, -4 },
            { 39, 10, -4 },
            { 8776, 10, -4 },
            { -8917, 10, -4 },
            { -8902, 10, -4 },
            { 8774, 10, -4 },
            { 21524, 10, -4 },
            { -21567, 10, -4 },
            { -21568, 10, -4 },
            { 21547, 10, -4 },
            { 21588, 10, -4 },
            { -21551, 10, -4 },
            { -21448, 10, -4 },
            { 21521, 10, -4 },
            { 6, 10, -3 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "003F8F5A00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 393482, 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 { 15223, 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 {
                "10014705 185 18272930540118540667",
                "10498660 4 17989205958011316624",
                "10670039 82 18269851843242468140",
                "11128504 68 16271926012866624313",
                "11543360 7 15697997465880489514",
                "12596602 18 16515408469118309049",
                "12633257 1 16443353091230231885",
                "12670546 177 15841836650625480104",
                "12892183 10 15213011631184475414",
                "13583140 156 15357963599148936414",
                "13675066 3 14851596665940060174",
                "14123260 362 18273220810914051443",
                "1420 369 7997969076556802969",
                "14252887 29 12035722133483507718",
                "14341114 176 15719391720452977604",
                "14341114 328 16443354194968242212",
                "14528608 73 17774999085761451333",
                "14576447 43 12391521888655638908",
                "15188451 53 12757152415614202641",
                "15210252 30 18343303686786312280",
                "15239191 94 9223235156479277830",
                "15342168 16 18408325471362469455",
                "17870717 6 13901912215401286997",
                "1798214 20 12535350082262781902",
                "18186145 218 17846503651210024650",
                "18222031 100 9007053578119621059",
                "19050596 39 15936413363855335514",
                "193927 3 9007056902418838405",
                "200 152 10159697976047885071",
                "20325693 3 15626226823345536975",
                "20374829 77 10735879456734992691",
                "20432913 95 11674874489846722492",
                "204376 136 18333449846070928611",
                "20645477 70 15482402997192496990",
                "20671657 53 11167939160402812571",
                "20871999 31 15195569004792031515",
                "21065199 12 15357969058289434422",
                "212847 35 18412543193813919674",
                "21637258 2 7853558090680010265",
                "22289505 5 17489870432202067184",
                "22646028 1 9511464424460777478",
                "22646028 28 10087649190919250958",
                "23402655 69 16630253571341327754",
                "23403322 49 11167944649697388831",
                "23503953 91 16225768536012238962",
                "23557571 272 17773879877065788854",
                "23559900 14 16733842856366625763",
                "23596394 208 14333124174350222770",
                "2838139 119 17980188700751075845",
                "3004659 81 14405191634054390212",
                "32948 21 14404912349068148627",
                "3472631 163 18201717379300441085",
                "351380 3 9079116665452446960",
                "4028521 119 17847062172851463529",
                "42 15 14201393876474954914",
                "4259306 186 11887954341472565845",
                "465052 167 9367338267033510897",
                "4921388 177 16702020932758831967",
                "5104073 3 17240481468116328376",
                "5281201 14 16271933748271522952",
                "5374978 207 16225769596932425695",
                "5924683 9 16371012966017740043",
                "59682541 52 16558472967838804077",
                "633830 44 17989213624559900150",
                "960060 61 14046020801737752064"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 32527, 10, -2 },
                { 1291, 10, -2 },
                { 145, 10, -2 },
                { 135, 10, -2 },
                { 133, 10, -2 },
                { 1, 10, -2 },
                { 0, 10, 0 },
                { -779, 10, -2 },
                { 2, 10, -2 },
                { 16, 10, -2 },
                { 0, 10, 0 },
                { -28, 10, -2 },
                { -13, 10, -2 },
                { 0, 10, 0 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 678774, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1853, 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 {
            1,
            13,
            12,
            3,
            5,
            6,
            2,
            9,
            8,
            7,
            11,
            4,
            10
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "25",
        "1 -0.18",
        "10 -0.15",
        "11 -0.15",
        "12 -0.15",
        "13 -0.15",
        "14 -0.15",
        "15 0.18",
        "16 -0.15",
        "2 -0.56",
        "21 0.15",
        "22 0.15",
        "23 0.15",
        "24 0.15",
        "25 0.15",
        "26 0.15",
        "27 0.15",
        "28 0.15",
        "29 0.15",
        "3 0.42",
        "4 0.42",
        "5 -0.14",
        "6 -0.14",
        "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 { 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 {
        "3",
        "1 2 acceptor",
        "6 5 7 8 11 12 15 rings",
        "6 6 9 10 13 14 16 rings"
      }
    }
  },
  count {
    heavy-atom 16,
    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
  }
}