PC-Compound ::= {
  id {
    id cid 39967685
  },
  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,
      40
    },
    element {
      s,
      o,
      o,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      4,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      11,
      11,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      17,
      17,
      18,
      19,
      19,
      20,
      20,
      21,
      21,
      22,
      22,
      23,
      23,
      24,
      25,
      25,
      26
    },
    aid2 {
      16,
      26,
      10,
      12,
      8,
      10,
      27,
      6,
      9,
      7,
      10,
      11,
      12,
      9,
      13,
      15,
      14,
      28,
      16,
      17,
      29,
      19,
      20,
      18,
      30,
      21,
      18,
      31,
      32,
      22,
      33,
      23,
      34,
      25,
      35,
      24,
      36,
      24,
      37,
      38,
      26,
      39,
      40
    },
    order {
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single
    }
  },
  stereo {
    planar {
      left 7,
      ltop 6,
      lbottom 12,
      right 11,
      rtop 28,
      rbottom 14,
      parity opposite,
      type planar
    }
  },
  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,
        40
      },
      conformers {
        {
          x {
            { -6607, 10, -4 },
            { 6781, 10, -4 },
            { -24268, 10, -4 },
            { 26989, 10, -4 },
            { 13287, 10, -4 },
            { 6756, 10, -4 },
            { -7758, 10, -4 },
            { 34041, 10, -4 },
            { 27085, 10, -4 },
            { 13443, 10, -4 },
            { -15276, 10, -4 },
            { -13111, 10, -4 },
            { 47783, 10, -4 },
            { -29902, 10, -4 },
            { 34134, 10, -4 },
            { -4683, 10, -4 },
            { 54692, 10, -4 },
            { 47878, 10, -4 },
            { -37615, 10, -4 },
            { -36066, 10, -4 },
            { 5014, 10, -4 },
            { -51491, 10, -4 },
            { -49943, 10, -4 },
            { -57654, 10, -4 },
            { 10941, 10, -4 },
            { 5549, 10, -4 },
            { 32066, 10, -4 },
            { -10595, 10, -4 },
            { 5316, 10, -3 },
            { 28958, 10, -4 },
            { 65381, 10, -4 },
            { 53268, 10, -4 },
            { -32951, 10, -4 },
            { -30226, 10, -4 },
            { 771, 10, -3 },
            { -57497, 10, -4 },
            { -54743, 10, -4 },
            { -68458, 10, -4 },
            { 18726, 10, -4 },
            { 8159, 10, -4 }
          },
          y {
            { 38638, 10, -4 },
            { 6556, 10, -4 },
            { 14138, 10, -4 },
            { -1434, 10, -4 },
            { -1024, 10, -3 },
            { -4153, 10, -4 },
            { -1856, 10, -4 },
            { -7988, 10, -4 },
            { -12309, 10, -4 },
            { 886, 10, -4 },
            { -12914, 10, -4 },
            { 12002, 10, -4 },
            { -10112, 10, -4 },
            { -13403, 10, -4 },
            { -18867, 10, -4 },
            { 23299, 10, -4 },
            { -16659, 10, -4 },
            { -21033, 10, -4 },
            { -20016, 10, -4 },
            { -7258, 10, -4 },
            { 23441, 10, -4 },
            { -20484, 10, -4 },
            { -7728, 10, -4 },
            { -14339, 10, -4 },
            { 36313, 10, -4 },
            { 45518, 10, -4 },
            { 1705, 10, -4 },
            { -22747, 10, -4 },
            { -6732, 10, -4 },
            { -22334, 10, -4 },
            { -18355, 10, -4 },
            { -26135, 10, -4 },
            { -24846, 10, -4 },
            { -2114, 10, -4 },
            { 14908, 10, -4 },
            { -25631, 10, -4 },
            { -2956, 10, -4 },
            { -14706, 10, -4 },
            { 38713, 10, -4 },
            { 55958, 10, -4 }
          },
          z {
            { -5251, 10, -4 },
            { -24088, 10, -4 },
            { -7084, 10, -4 },
            { -16363, 10, -4 },
            { 6492, 10, -4 },
            { -292, 10, -3 },
            { -1653, 10, -4 },
            { -6227, 10, -4 },
            { 5076, 10, -4 },
            { -15545, 10, -4 },
            { -42, 10, -3 },
            { -2449, 10, -4 },
            { -7504, 10, -4 },
            { 991, 10, -4 },
            { 1522, 10, -3 },
            { 2112, 10, -4 },
            { 2675, 10, -4 },
            { 14026, 10, -4 },
            { -8568, 10, -4 },
            { 1189, 10, -3 },
            { 11895, 10, -4 },
            { -7227, 10, -4 },
            { 13233, 10, -4 },
            { 3673, 10, -4 },
            { 13366, 10, -4 },
            { 4651, 10, -4 },
            { -24582, 10, -4 },
            { -516, 10, -4 },
            { -1632, 10, -3 },
            { 24131, 10, -4 },
            { 1768, 10, -4 },
            { 21957, 10, -4 },
            { -1712, 10, -3 },
            { 19484, 10, -4 },
            { 17976, 10, -4 },
            { -1467, 10, -3 },
            { 21727, 10, -4 },
            { 4719, 10, -4 },
            { 2049, 10, -3 },
            { 3635, 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 "0261DBC500000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 774701, 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 { 40629, 10, -3 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.02.08"
              },
              value slist {
                "11265709 11 18411980269171489439",
                "11552529 35 18053109703168122154",
                "11578080 2 17987540176389420644",
                "11763715 3 18268409391534588140",
                "11963148 33 17107917431570395535",
                "12160290 23 17837179916991841189",
                "12236239 1 18131063857252996454",
                "12516196 113 18410295795941325386",
                "12553582 1 18410295804642139963",
                "12788726 201 18270107028544706642",
                "13009979 54 18128250276302290350",
                "13134695 92 18341612560413162455",
                "13140716 1 18336549420667723248",
                "133893 2 17900560990034089157",
                "13583140 156 17606987232712360890",
                "13590594 115 18410566289256327177",
                "14178342 30 18052540169093412274",
                "14347332 77 18193268814084970622",
                "14466204 15 18336538435000645129",
                "14739800 52 16734955523858525449",
                "14787075 74 18269266877412872420",
                "15042514 8 18265894855148336945",
                "15163728 17 9151174293929052825",
                "15439362 3 18122346766297256465",
                "15927050 60 17687462365079924990",
                "17492 89 18267303330135095786",
                "17980427 26 17831305999363925916",
                "1813 80 18260823791535947943",
                "18222031 100 18187649080942027847",
                "200 152 17988923387781522079",
                "20600515 1 17895183398736993971",
                "20642791 105 18128822030506301485",
                "20832881 197 18343021086685756211",
                "21133665 82 17541090971367562172",
                "21304303 282 17547316826018087805",
                "2132832 1 18131066065456679804",
                "2297311 6 18262509403444739878",
                "23366157 5 18123748647843460181",
                "23419403 2 18126312803211344629",
                "23557571 272 18042391586120695526",
                "23559900 14 17560239103523542367",
                "23845131 108 17252292610710887313",
                "244849 19 17984451597367326621",
                "314173 85 18334573564023575959",
                "3411729 13 17897725357935854288",
                "345986 75 18129674109089208842",
                "4058900 60 17692797203977812492",
                "4409770 3 18053388974774076805",
                "463206 1 18342739581096531747",
                "469060 322 18263350538007586426",
                "474 4 17761495794819965297",
                "5171179 24 18337408049766859309",
                "5895379 119 16952497322560963617",
                "6086070 43 18337968839678128917",
                "6371380 46 18272937129352987459",
                "7164475 11 18268706289601942338",
                "7471813 234 18412823564488189228",
                "9841814 1 18263071141853016335"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 51722, 10, -2 },
                { 1047, 10, -2 },
                { 441, 10, -2 },
                { 153, 10, -2 },
                { 324, 10, -2 },
                { 742, 10, -2 },
                { 26, 10, -2 },
                { -1288, 10, -2 },
                { -184, 10, -2 },
                { -61, 10, -2 },
                { -108, 10, -2 },
                { -63, 10, -2 },
                { -2, 10, -2 },
                { -55, 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 { 1137577, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2775, 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,
            4,
            26,
            21,
            45,
            32,
            52,
            15,
            30,
            47,
            12,
            53,
            51,
            36,
            6,
            39,
            25,
            10,
            46,
            44,
            3,
            49,
            38,
            5,
            11,
            16,
            29,
            9,
            34,
            8,
            48,
            14,
            33,
            18,
            2,
            28,
            40,
            27,
            19,
            50,
            13,
            17,
            23,
            37,
            20,
            31,
            7,
            43,
            24,
            35,
            41,
            42,
            22,
            54
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "40",
        "1 -0.08",
        "10 0.63",
        "11 -0.18",
        "12 0.64",
        "13 -0.15",
        "14 0.03",
        "15 -0.15",
        "16 -0.05",
        "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 -0.11",
        "27 0.37",
        "28 0.15",
        "29 0.15",
        "3 -0.57",
        "30 0.15",
        "31 0.15",
        "32 0.15",
        "33 0.15",
        "34 0.15",
        "35 0.15",
        "36 0.15",
        "37 0.15",
        "38 0.15",
        "39 0.15",
        "4 -0.55",
        "40 0.15",
        "5 -0.63",
        "6 0.44",
        "7 0.03",
        "8 0.12",
        "9 0.18"
      }
    },
    {
      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 {
        "8",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 donor",
        "1 5 acceptor",
        "5 1 16 21 25 26 rings",
        "6 14 19 20 22 23 24 rings",
        "6 4 5 6 8 9 10 rings",
        "6 8 9 13 15 17 18 rings"
      }
    }
  },
  count {
    heavy-atom 26,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 1,
    bond-chiral-def 1,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 3
  }
}