PC-Compound ::= {
  id {
    id cid 8256713
  },
  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,
      12,
      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,
      11,
      8,
      10,
      27,
      6,
      9,
      7,
      10,
      11,
      12,
      9,
      14,
      15,
      13,
      16,
      28,
      19,
      20,
      17,
      29,
      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,
      single,
      double,
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      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 11,
      right 12,
      rtop 16,
      rbottom 28,
      parity same,
      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 {
            { 31016, 10, -4 },
            { 1274, 10, -4 },
            { -18327, 10, -4 },
            { 5709, 10, -4 },
            { 3298, 10, -4 },
            { 1715, 10, -4 },
            { -1334, 10, -4 },
            { 7413, 10, -4 },
            { 6184, 10, -4 },
            { 2865, 10, -4 },
            { -1553, 10, -3 },
            { 9368, 10, -4 },
            { -26264, 10, -4 },
            { 10285, 10, -4 },
            { 7885, 10, -4 },
            { 2293, 10, -3 },
            { 11958, 10, -4 },
            { 1076, 10, -3 },
            { -31848, 10, -4 },
            { -30383, 10, -4 },
            { 30711, 10, -4 },
            { -4195, 10, -3 },
            { -40485, 10, -4 },
            { -46269, 10, -4 },
            { 4375, 10, -3 },
            { 45268, 10, -4 },
            { 6606, 10, -4 },
            { 7882, 10, -4 },
            { 11233, 10, -4 },
            { 698, 10, -3 },
            { 14194, 10, -4 },
            { 12065, 10, -4 },
            { -28539, 10, -4 },
            { -25915, 10, -4 },
            { 27403, 10, -4 },
            { -46451, 10, -4 },
            { -43844, 10, -4 },
            { -54131, 10, -4 },
            { 51613, 10, -4 },
            { 54065, 10, -4 }
          },
          y {
            { 15584, 10, -4 },
            { 828, 10, -3 },
            { 33379, 10, -4 },
            { -13503, 10, -4 },
            { -5099, 10, -4 },
            { 3509, 10, -4 },
            { 17609, 10, -4 },
            { -2279, 10, -3 },
            { -18456, 10, -4 },
            { -259, 10, -4 },
            { 21777, 10, -4 },
            { 25602, 10, -4 },
            { 11657, 10, -4 },
            { -36123, 10, -4 },
            { -27743, 10, -4 },
            { 2126, 10, -3 },
            { -4528, 10, -3 },
            { -41098, 10, -4 },
            { 9494, 10, -4 },
            { 4671, 10, -4 },
            { 20992, 10, -4 },
            { -34, 10, -4 },
            { -4856, 10, -4 },
            { -7208, 10, -4 },
            { 15979, 10, -4 },
            { 12658, 10, -4 },
            { -16672, 10, -4 },
            { 36099, 10, -4 },
            { -39455, 10, -4 },
            { -2463, 10, -3 },
            { -5567, 10, -3 },
            { -48237, 10, -4 },
            { 15054, 10, -4 },
            { 6452, 10, -4 },
            { 24191, 10, -4 },
            { -1866, 10, -4 },
            { -10448, 10, -4 },
            { -1463, 10, -3 },
            { 14862, 10, -4 },
            { 8649, 10, -4 }
          },
          z {
            { -16299, 10, -4 },
            { 24161, 10, -4 },
            { -6705, 10, -4 },
            { 18018, 10, -4 },
            { -8649, 10, -4 },
            { 927, 10, -4 },
            { -214, 10, -3 },
            { 771, 10, -3 },
            { -5502, 10, -4 },
            { 15554, 10, -4 },
            { -3868, 10, -4 },
            { -3622, 10, -4 },
            { -2466, 10, -4 },
            { 10702, 10, -4 },
            { -15819, 10, -4 },
            { -2417, 10, -4 },
            { 33, 10, -3 },
            { -12918, 10, -4 },
            { 998, 10, -3 },
            { -13646, 10, -4 },
            { 8815, 10, -4 },
            { 113, 10, -2 },
            { -12328, 10, -4 },
            { 145, 10, -4 },
            { 601, 10, -3 },
            { -7272, 10, -4 },
            { 27627, 10, -4 },
            { -6039, 10, -4 },
            { 21, 10, -1 },
            { -26197, 10, -4 },
            { 2563, 10, -4 },
            { -20999, 10, -4 },
            { 18703, 10, -4 },
            { -23385, 10, -4 },
            { 18618, 10, -4 },
            { 21013, 10, -4 },
            { -21013, 10, -4 },
            { 1172, 10, -4 },
            { 13361, 10, -4 },
            { -12106, 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 "007DFCC900000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 843038, 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 "2012.11.26"
              },
              value slist {
                "11421498 54 18059871575224945081",
                "11488393 25 18337113358574366538",
                "11578080 2 16735506352849611388",
                "12553582 1 17473547949959044719",
                "12592029 89 18408606967713659888",
                "12788726 201 17399796498049734354",
                "12839892 36 18337941350964405056",
                "13681431 1 18049996697490966838",
                "13911987 19 18116153449073202677",
                "14251757 17 15984543445958162318",
                "14863182 85 18262535795955093639",
                "14866123 147 18267011950884425922",
                "15209289 33 18058453269312343781",
                "1813 80 17765438647453629547",
                "19591789 44 18193554690885571295",
                "20028762 73 17983024632953871551",
                "20197701 30 18339353175523663000",
                "20567600 347 18408045129898487086",
                "20602899 9 18270697475026320208",
                "20775438 99 17612550525167256717",
                "20905425 154 18116991092265635180",
                "22956985 138 18115304454229483986",
                "23419403 2 17394218323295288896",
                "23557571 272 16898760594403161970",
                "23559900 14 17978492158065482901",
                "3383291 50 18410573973359144226",
                "4280585 95 17542489553682004866",
                "57359948 33 17676474035815987759",
                "59755656 215 18334013857007781909",
                "6669772 16 18412826911101487430",
                "81228 2 17546712111902367200"
              }
            },
            {
              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 },
                { 693, 10, -2 },
                { 5, 10, 0 },
                { 168, 10, -2 },
                { 245, 10, -2 },
                { 669, 10, -2 },
                { 34, 10, -2 },
                { -463, 10, -2 },
                { -69, 10, -2 },
                { -271, 10, -2 },
                { -8, 10, -1 },
                { -7, 10, -2 },
                { 35, 10, -2 },
                { 3, 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 { 1140782, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2777, 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,
            24,
            8,
            10,
            29,
            31,
            16,
            28,
            11,
            17,
            6,
            23,
            2,
            14,
            30,
            21,
            12,
            5,
            20,
            9,
            25,
            7,
            15,
            13,
            27,
            4,
            26,
            19,
            18,
            3
          }
        }
      }
    }
  },
  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 0.47",
        "12 -0.11",
        "13 0.09",
        "14 -0.15",
        "15 -0.15",
        "16 -0.01",
        "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 13 19 20 22 23 24 rings",
        "6 4 5 6 8 9 10 rings",
        "6 8 9 14 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 2
  }
}