PC-Compound ::= {
  id {
    id cid 54687868
  },
  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,
      38,
      39
    },
    element {
      o,
      o,
      n,
      c,
      c,
      c,
      c,
      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,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      6,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      21,
      22,
      22,
      23,
      24
    },
    aid2 {
      7,
      33,
      8,
      4,
      8,
      9,
      5,
      11,
      7,
      12,
      7,
      8,
      10,
      15,
      16,
      17,
      18,
      13,
      25,
      14,
      26,
      14,
      27,
      28,
      19,
      29,
      20,
      30,
      21,
      31,
      22,
      32,
      23,
      34,
      23,
      35,
      24,
      36,
      24,
      37,
      38,
      39
    },
    order {
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      double,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      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,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39
      },
      conformers {
        {
          x {
            { 22594, 10, -4 },
            { 4408, 10, -4 },
            { -10704, 10, -4 },
            { -12847, 10, -4 },
            { -1695, 10, -4 },
            { 13728, 10, -4 },
            { 11821, 10, -4 },
            { 2101, 10, -4 },
            { -22007, 10, -4 },
            { 27401, 10, -4 },
            { -25647, 10, -4 },
            { -3711, 10, -4 },
            { -27457, 10, -4 },
            { -16489, 10, -4 },
            { -30586, 10, -4 },
            { -24428, 10, -4 },
            { 34651, 10, -4 },
            { 33074, 10, -4 },
            { -41588, 10, -4 },
            { -35429, 10, -4 },
            { 47575, 10, -4 },
            { 45996, 10, -4 },
            { -44009, 10, -4 },
            { 53248, 10, -4 },
            { -34561, 10, -4 },
            { 4617, 10, -4 },
            { -37432, 10, -4 },
            { -1781, 10, -3 },
            { -28776, 10, -4 },
            { -17899, 10, -4 },
            { 3036, 10, -3 },
            { 27546, 10, -4 },
            { 19723, 10, -4 },
            { -48249, 10, -4 },
            { -37328, 10, -4 },
            { 5322, 10, -3 },
            { 50414, 10, -4 },
            { -52573, 10, -4 },
            { 6331, 10, -3 }
          },
          y {
            { -23579, 10, -4 },
            { 19674, 10, -4 },
            { 1928, 10, -4 },
            { -12292, 10, -4 },
            { -20874, 10, -4 },
            { -1812, 10, -4 },
            { -1505, 10, -3 },
            { 7572, 10, -4 },
            { 10719, 10, -4 },
            { 373, 10, -3 },
            { -18044, 10, -4 },
            { -34819, 10, -4 },
            { -31876, 10, -4 },
            { -4027, 10, -3 },
            { 10246, 10, -4 },
            { 19744, 10, -4 },
            { 5186, 10, -4 },
            { 7514, 10, -4 },
            { 18798, 10, -4 },
            { 28297, 10, -4 },
            { 10423, 10, -4 },
            { 12753, 10, -4 },
            { 27824, 10, -4 },
            { 14207, 10, -4 },
            { -11964, 10, -4 },
            { -41796, 10, -4 },
            { -36034, 10, -4 },
            { -51045, 10, -4 },
            { 3393, 10, -4 },
            { 20171, 10, -4 },
            { 2289, 10, -4 },
            { 6447, 10, -4 },
            { -31304, 10, -4 },
            { 18454, 10, -4 },
            { 3531, 10, -3 },
            { 11558, 10, -4 },
            { 15701, 10, -4 },
            { 34485, 10, -4 },
            { 18286, 10, -4 }
          },
          z {
            { 2629, 10, -4 },
            { -1886, 10, -4 },
            { -669, 10, -4 },
            { -514, 10, -4 },
            { 269, 10, -4 },
            { -284, 10, -4 },
            { 877, 10, -4 },
            { -1242, 10, -4 },
            { -19, 10, -4 },
            { 77, 10, -4 },
            { -1978, 10, -4 },
            { -84, 10, -4 },
            { -2151, 10, -4 },
            { -1154, 10, -4 },
            { 10969, 10, -4 },
            { -10375, 10, -4 },
            { -1175, 10, -3 },
            { 12245, 10, -4 },
            { 11601, 10, -4 },
            { -9742, 10, -4 },
            { -1141, 10, -3 },
            { 12586, 10, -4 },
            { 1246, 10, -4 },
            { 758, 10, -4 },
            { -3239, 10, -4 },
            { 258, 10, -4 },
            { -3226, 10, -4 },
            { -1414, 10, -4 },
            { 19212, 10, -4 },
            { -19055, 10, -4 },
            { -21312, 10, -4 },
            { 21547, 10, -4 },
            { 7754, 10, -4 },
            { 20172, 10, -4 },
            { -17815, 10, -4 },
            { -20619, 10, -4 },
            { 2206, 10, -3 },
            { 1739, 10, -4 },
            { 1024, 10, -4 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2011.09.13"
              },
              value sval "0342787C00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 104466, 10, -3 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 3047, 10, -2 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value slist {
                "10165383 225 18339936925846015025",
                "10411042 1 17689999363449431870",
                "10493431 412 18411706465291479009",
                "1100329 8 18195242218212899954",
                "11115154 58 17556837429675721919",
                "11135609 187 18337376151276984333",
                "12107183 9 18191009133337931602",
                "12173636 292 18410851045091686063",
                "12236239 1 17460300274196009898",
                "12390115 104 18342752809494790449",
                "12553582 1 18047753985786466571",
                "12788726 201 18047197637445172822",
                "13004483 165 17907294708490822783",
                "13140716 1 18265612091597554883",
                "138480 1 17185594620493237887",
                "13965767 371 18042674032066112716",
                "14178342 30 18337662122545753426",
                "14790565 3 18196382419917759024",
                "15230672 131 18336272228992160398",
                "15961568 22 17546156871917103672",
                "16087824 20 18339079402653188919",
                "16752209 62 18337665442392118074",
                "16945 1 18265894846432230470",
                "16988056 13 16604890813963750532",
                "17138139 8 17769614803627918935",
                "19591789 44 18266467511960365031",
                "19784866 34 18269834225033308465",
                "204376 136 18338517435128517625",
                "20739085 24 17975433316390722448",
                "21033648 29 18341043025959437352",
                "21065201 7 18341896355131233098",
                "21120745 212 17831599925598331765",
                "21236236 1 18340768251404923268",
                "21796203 349 17259372984889639515",
                "22149856 69 18119270380825336737",
                "22182313 1 18268168524898973031",
                "22224240 67 18343032069270781065",
                "22907989 373 18191579967986125661",
                "2334 1 18410572872860955727",
                "23557571 272 18129676316992341196",
                "23558518 356 18045785851567286320",
                "23559900 14 17614840708934626081",
                "23929065 36 18055327366212129786",
                "25147074 1 18336812126716464962",
                "2748010 2 18337682905644897039",
                "283562 15 18194112143149355234",
                "3091708 16 9340742154657571907",
                "3178227 256 17905904577705901595",
                "350125 39 18339083808334527681",
                "3729539 64 17764054392584935238",
                "458136 41 18195536882943856025",
                "469060 322 18118418451827111867",
                "495365 180 18049147879062881933",
                "5048184 11 18410013208504469552",
                "5252454 2 18410859828284378096",
                "59755656 520 18342749481158821552",
                "633830 44 17772477781156030045",
                "7399639 24 18117002074982463757",
                "7808743 9 18336551607428588396",
                "81228 2 18192996143331754659",
                "84936 182 17912638004178822921",
                "9862522 239 18041552564233275605"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 47719, 10, -2 },
                { 917, 10, -2 },
                { 441, 10, -2 },
                { 106, 10, -2 },
                { 801, 10, -2 },
                { 399, 10, -2 },
                { -6, 10, -2 },
                { -824, 10, -2 },
                { -59, 10, -2 },
                { -548, 10, -2 },
                { 35, 10, -2 },
                { 35, 10, -2 },
                { -58, 10, -2 },
                { -2, 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 { 1069327, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2508, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2011.09.13"
          },
          value fval { 6, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2011.09.13"
          },
          value ivec {
            1,
            2,
            3
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "39",
        "1 -0.53",
        "10 0.03",
        "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",
        "2 -0.57",
        "20 -0.15",
        "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 -0.29",
        "30 0.15",
        "31 0.15",
        "32 0.15",
        "33 0.45",
        "34 0.15",
        "35 0.15",
        "36 0.15",
        "37 0.15",
        "38 0.15",
        "39 0.15",
        "4 0.12",
        "5 0.03",
        "6 -0.01",
        "7 0.05",
        "8 0.62",
        "9 0.12"
      }
    },
    {
      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 { 2, 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 {
        "6",
        "1 1 donor",
        "1 2 acceptor",
        "6 10 17 18 21 22 24 rings",
        "6 3 4 5 6 7 8 rings",
        "6 4 5 11 12 13 14 rings",
        "6 9 15 16 19 20 23 rings"
      }
    }
  },
  count {
    heavy-atom 24,
    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 3
  }
}