PC-Compound ::= {
  id {
    id cid 789945
  },
  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
    },
    element {
      o,
      o,
      o,
      n,
      n,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      4,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      11,
      11,
      13,
      13,
      14,
      15,
      16,
      17,
      18,
      18,
      18,
      19,
      19,
      20
    },
    aid2 {
      10,
      18,
      12,
      15,
      5,
      12,
      25,
      15,
      26,
      16,
      19,
      17,
      20,
      9,
      11,
      12,
      10,
      21,
      13,
      14,
      22,
      14,
      23,
      24,
      16,
      17,
      27,
      28,
      29,
      30,
      20,
      31,
      32
    },
    order {
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { -57388, 10, -4 },
            { -7453, 10, -4 },
            { 22413, 10, -4 },
            { 841, 10, -4 },
            { 13838, 10, -4 },
            { 38595, 10, -4 },
            { 61046, 10, -4 },
            { -22991, 10, -4 },
            { -33843, 10, -4 },
            { -46798, 10, -4 },
            { -25095, 10, -4 },
            { -9484, 10, -4 },
            { -48899, 10, -4 },
            { -38048, 10, -4 },
            { 24017, 10, -4 },
            { 378, 10, -2 },
            { 48498, 10, -4 },
            { -70358, 10, -4 },
            { 51142, 10, -4 },
            { 62169, 10, -4 },
            { -32351, 10, -4 },
            { -1695, 10, -3 },
            { -58687, 10, -4 },
            { -39684, 10, -4 },
            { -601, 10, -4 },
            { 15357, 10, -4 },
            { 4775, 10, -3 },
            { -7142, 10, -3 },
            { -72856, 10, -4 },
            { -77577, 10, -4 },
            { 52053, 10, -4 },
            { 72247, 10, -4 }
          },
          y {
            { -1216, 10, -3 },
            { -16904, 10, -4 },
            { 19744, 10, -4 },
            { 2794, 10, -4 },
            { -1684, 10, -4 },
            { -11228, 10, -4 },
            { 5428, 10, -4 },
            { -129, 10, -4 },
            { -8805, 10, -4 },
            { -3698, 10, -4 },
            { 13655, 10, -4 },
            { -5453, 10, -4 },
            { 10087, 10, -4 },
            { 18762, 10, -4 },
            { 7586, 10, -4 },
            { 2033, 10, -4 },
            { 10347, 10, -4 },
            { -6264, 10, -4 },
            { -16146, 10, -4 },
            { -7965, 10, -4 },
            { -1957, 10, -3 },
            { 20733, 10, -4 },
            { 14725, 10, -4 },
            { 29493, 10, -4 },
            { 11877, 10, -4 },
            { -11689, 10, -4 },
            { 21115, 10, -4 },
            { -38, 10, -4 },
            { -818, 10, -4 },
            { -14445, 10, -4 },
            { -26907, 10, -4 },
            { -11926, 10, -4 }
          },
          z {
            { -1899, 10, -4 },
            { 6651, 10, -4 },
            { 2, 10, -3 },
            { -2267, 10, -4 },
            { -1891, 10, -4 },
            { -1589, 10, -4 },
            { 681, 10, -4 },
            { 1367, 10, -4 },
            { 123, 10, -4 },
            { -697, 10, -4 },
            { 179, 10, -3 },
            { 2227, 10, -4 },
            { -272, 10, -4 },
            { 97, 10, -3 },
            { -725, 10, -4 },
            { -58, 10, -3 },
            { 532, 10, -4 },
            { -2674, 10, -4 },
            { -1442, 10, -4 },
            { -326, 10, -4 },
            { -261, 10, -4 },
            { 3025, 10, -4 },
            { -841, 10, -4 },
            { 1364, 10, -4 },
            { -6552, 10, -4 },
            { -2664, 10, -4 },
            { 1352, 10, -4 },
            { -11622, 10, -4 },
            { 6495, 10, -4 },
            { -3598, 10, -4 },
            { -2251, 10, -4 },
            { -208, 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 "000C0DB900000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 640528, 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 { 47207, 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 {
                "10366900 7 16587740932409871305",
                "10595046 47 18411982451225904920",
                "11315181 36 17821734957113366345",
                "11524674 6 15913328022662534447",
                "12107183 9 17617941331487415848",
                "12166972 35 18343585161245934576",
                "12236239 1 18410855447243266409",
                "12516196 113 18202281403501977984",
                "12616971 3 14045732746876516553",
                "12916748 109 18335422365398333889",
                "13073987 5 18341331106911372712",
                "13167823 11 18412260636078422718",
                "13288520 33 18412825794430783829",
                "13533116 47 18202283581045265130",
                "13668630 136 17346324799454289622",
                "14251718 22 18411136935273684098",
                "14251764 18 18408040715347060552",
                "15042514 8 18264774449175300035",
                "15183329 4 18335139765477834402",
                "15196674 1 18410856538392092248",
                "15778101 99 18269839723208736321",
                "17834072 33 18341894104214779726",
                "17844677 252 18413113857154584264",
                "19489759 90 18186520999460408377",
                "200 152 18060982064377561801",
                "20645477 70 18343023242891421878",
                "21150785 3 16660368103466907119",
                "21236236 1 18412545384484981097",
                "21267235 1 18410862061503445255",
                "21279426 13 18265051319482066420",
                "220451 1 13039187000630271444",
                "221357 26 18410571790492163448",
                "23402539 116 18342172263313506573",
                "23536379 177 18342458123172043666",
                "23559900 14 18337386162344117017",
                "3004659 81 18261395521241123330",
                "34797466 226 17203333347028135460",
                "351380 180 18411419522652406965",
                "3545911 37 18412826897366947312",
                "4073 2 18041284374102036570",
                "4214541 1 18411138021731864680",
                "42788 4 18411419509820044724",
                "4325135 7 18272931631288348951",
                "5104073 3 18411700967769965344",
                "542803 24 13183018527627687192",
                "59755656 215 18259702281223182595",
                "59755656 520 17531240695442938323",
                "7495541 125 17346032385237917923",
                "9971528 1 18186522112010244036",
                "9996256 80 18413107264674846123"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 37406, 10, -2 },
                { 1767, 10, -2 },
                { 169, 10, -2 },
                { 62, 10, -2 },
                { 2, 10, 0 },
                { 27, 10, -2 },
                { 1, 10, -2 },
                { -318, 10, -2 },
                { -112, 10, -2 },
                { -9, 10, -2 },
                { 6, 10, -2 },
                { -7, 10, -2 },
                { -3, 10, -2 },
                { -4, 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 { 799757, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2054, 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,
            22,
            12,
            21,
            13,
            4,
            16,
            19,
            24,
            10,
            8,
            20,
            15,
            5,
            18,
            3,
            17,
            23,
            6,
            11,
            7,
            14,
            2,
            9
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "29",
        "1 -0.36",
        "10 0.08",
        "11 -0.15",
        "12 0.54",
        "13 -0.15",
        "14 -0.15",
        "15 0.54",
        "16 0.4",
        "17 0.16",
        "18 0.28",
        "19 0.16",
        "2 -0.57",
        "20 0.16",
        "21 0.15",
        "22 0.15",
        "23 0.15",
        "24 0.15",
        "25 0.37",
        "26 0.37",
        "27 0.15",
        "3 -0.57",
        "31 0.15",
        "32 0.15",
        "4 -0.43",
        "5 -0.43",
        "6 -0.62",
        "7 -0.62",
        "8 0.09",
        "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 { 6, 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 donor",
        "1 6 acceptor",
        "1 7 acceptor",
        "6 6 7 16 17 19 20 rings",
        "6 8 9 10 11 13 14 rings"
      }
    }
  },
  count {
    heavy-atom 20,
    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 6
  }
}