PC-Compound ::= {
  id {
    id cid 11015
  },
  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,
      41,
      42,
      43,
      44,
      45,
      46,
      47,
      48,
      49,
      50,
      51,
      52,
      53,
      54,
      55,
      56,
      57,
      58,
      59,
      60,
      61
    },
    element {
      o,
      o,
      o,
      o,
      c,
      c,
      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,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      15,
      16,
      16,
      17,
      17,
      18,
      18,
      18,
      19,
      19,
      19,
      20,
      20,
      20,
      21,
      21,
      21,
      22,
      22,
      22,
      23,
      24,
      24,
      25,
      25,
      26,
      26
    },
    aid2 {
      5,
      57,
      23,
      61,
      25,
      27,
      27,
      6,
      8,
      15,
      7,
      14,
      28,
      9,
      11,
      29,
      12,
      13,
      19,
      10,
      18,
      21,
      16,
      20,
      30,
      12,
      31,
      32,
      33,
      34,
      17,
      24,
      35,
      16,
      36,
      37,
      17,
      38,
      39,
      40,
      41,
      42,
      43,
      22,
      44,
      45,
      46,
      47,
      48,
      23,
      49,
      50,
      51,
      52,
      53,
      23,
      54,
      55,
      56,
      25,
      26,
      58,
      59,
      27,
      60
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 5,
      above 1,
      top 6,
      bottom 8,
      below 15,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 6,
      above 5,
      top 7,
      bottom 14,
      below 28,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 7,
      above 6,
      top 9,
      bottom 11,
      below 29,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 8,
      above 5,
      top 13,
      bottom 12,
      below 19,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 9,
      above 7,
      top 18,
      bottom 10,
      below 21,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 9,
      top 20,
      bottom 16,
      below 30,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 13,
      above 8,
      top 24,
      bottom 17,
      below 35,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 23,
      above 2,
      top 20,
      bottom 22,
      below 56,
      parity clockwise,
      type tetrahedral
    }
  },
  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,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61
      },
      conformers {
        {
          x {
            { -1582, 10, -3 },
            { 54661, 10, -4 },
            { -58851, 10, -4 },
            { -62163, 10, -4 },
            { -6744, 10, -4 },
            { 708, 10, -3 },
            { 17227, 10, -4 },
            { -12804, 10, -4 },
            { 3118, 10, -3 },
            { 36748, 10, -4 },
            { 10892, 10, -4 },
            { -2239, 10, -4 },
            { -24033, 10, -4 },
            { 13071, 10, -4 },
            { -6715, 10, -4 },
            { 26662, 10, -4 },
            { -18343, 10, -4 },
            { 41727, 10, -4 },
            { -18237, 10, -4 },
            { 41399, 10, -4 },
            { 29903, 10, -4 },
            { 46032, 10, -4 },
            { 51454, 10, -4 },
            { -37417, 10, -4 },
            { -47986, 10, -4 },
            { -41487, 10, -4 },
            { -55196, 10, -4 },
            { 5132, 10, -4 },
            { 19034, 10, -4 },
            { 45638, 10, -4 },
            { 9181, 10, -4 },
            { 17642, 10, -4 },
            { 38, 10, -4 },
            { -6328, 10, -4 },
            { -2567, 10, -3 },
            { 6341, 10, -4 },
            { 1401, 10, -3 },
            { 2588, 10, -4 },
            { -8054, 10, -4 },
            { 30676, 10, -4 },
            { 25305, 10, -4 },
            { -25639, 10, -4 },
            { -14353, 10, -4 },
            { 38165, 10, -4 },
            { 50716, 10, -4 },
            { -10297, 10, -4 },
            { -25813, 10, -4 },
            { -22673, 10, -4 },
            { 32941, 10, -4 },
            { 45965, 10, -4 },
            { 39375, 10, -4 },
            { 22272, 10, -4 },
            { 27435, 10, -4 },
            { 53774, 10, -4 },
            { 37732, 10, -4 },
            { 6075, 10, -3 },
            { -13494, 10, -4 },
            { -51259, 10, -4 },
            { -45186, 10, -4 },
            { -36338, 10, -4 },
            { 58175, 10, -4 }
          },
          y {
            { -12792, 10, -4 },
            { -7271, 10, -4 },
            { 504, 10, -3 },
            { -17696, 10, -4 },
            { -4321, 10, -4 },
            { -4916, 10, -4 },
            { 5618, 10, -4 },
            { 9968, 10, -4 },
            { 4905, 10, -4 },
            { -9689, 10, -4 },
            { 19659, 10, -4 },
            { 20089, 10, -4 },
            { 8507, 10, -4 },
            { -19121, 10, -4 },
            { -8908, 10, -4 },
            { -19963, 10, -4 },
            { -1604, 10, -4 },
            { 14487, 10, -4 },
            { 14934, 10, -4 },
            { -13582, 10, -4 },
            { 9162, 10, -4 },
            { 10588, 10, -4 },
            { -3646, 10, -4 },
            { 387, 10, -3 },
            { 13427, 10, -4 },
            { -87, 10, -2 },
            { -8044, 10, -4 },
            { -2705, 10, -4 },
            { 3237, 10, -4 },
            { -10299, 10, -4 },
            { 23049, 10, -4 },
            { 26942, 10, -4 },
            { 1831, 10, -3 },
            { 30267, 10, -4 },
            { 18051, 10, -4 },
            { -26165, 10, -4 },
            { -22631, 10, -4 },
            { -6306, 10, -4 },
            { -19741, 10, -4 },
            { -30103, 10, -4 },
            { -18562, 10, -4 },
            { -8624, 10, -4 },
            { 3846, 10, -4 },
            { 24841, 10, -4 },
            { 14547, 10, -4 },
            { 15655, 10, -4 },
            { 828, 10, -3 },
            { 24901, 10, -4 },
            { -14478, 10, -4 },
            { -23565, 10, -4 },
            { 7642, 10, -4 },
            { 3528, 10, -4 },
            { 19791, 10, -4 },
            { 17496, 10, -4 },
            { 11655, 10, -4 },
            { -4074, 10, -4 },
            { -22055, 10, -4 },
            { 19602, 10, -4 },
            { 19833, 10, -4 },
            { -17928, 10, -4 },
            { -16336, 10, -4 }
          },
          z {
            { -8014, 10, -4 },
            { 24147, 10, -4 },
            { -2304, 10, -4 },
            { -3615, 10, -4 },
            { -799, 10, -4 },
            { -7919, 10, -4 },
            { -2568, 10, -4 },
            { -114, 10, -4 },
            { -9916, 10, -4 },
            { -917, 10, -3 },
            { -2733, 10, -4 },
            { 5049, 10, -4 },
            { 10647, 10, -4 },
            { -7615, 10, -4 },
            { 13911, 10, -4 },
            { -14484, 10, -4 },
            { 20777, 10, -4 },
            { -3609, 10, -4 },
            { -13675, 10, -4 },
            { 5022, 10, -4 },
            { -2478, 10, -3 },
            { 10477, 10, -4 },
            { 10756, 10, -4 },
            { 5654, 10, -4 },
            { 1766, 10, -4 },
            { 4096, 10, -4 },
            { -989, 10, -4 },
            { -18498, 10, -4 },
            { 7978, 10, -4 },
            { -15616, 10, -4 },
            { -12994, 10, -4 },
            { 1872, 10, -4 },
            { 15635, 10, -4 },
            { 46, 10, -2 },
            { 15831, 10, -4 },
            { -12639, 10, -4 },
            { 2718, 10, -4 },
            { 19057, 10, -4 },
            { 14868, 10, -4 },
            { -13288, 10, -4 },
            { -25274, 10, -4 },
            { 24947, 10, -4 },
            { 29436, 10, -4 },
            { -3582, 10, -4 },
            { -9939, 10, -4 },
            { -21174, 10, -4 },
            { -17925, 10, -4 },
            { -12685, 10, -4 },
            { 11939, 10, -4 },
            { 4811, 10, -4 },
            { -30092, 10, -4 },
            { -30201, 10, -4 },
            { -25711, 10, -4 },
            { 1404, 10, -3 },
            { 17559, 10, -4 },
            { 4948, 10, -4 },
            { -6245, 10, -4 },
            { 10184, 10, -4 },
            { -6623, 10, -4 },
            { 612, 10, -3 },
            { 23973, 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 "00002B0700000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 902938, 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 { 50982, 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 18189072948731703530",
                "11578080 2 17273126887062103408",
                "11595378 159 16056604201023169411",
                "11796584 16 16515692147386356074",
                "12166972 35 18202287983476083136",
                "12236239 1 18260264157355106641",
                "12403260 363 17676487220141661245",
                "12422481 6 18337667520960863844",
                "12596602 18 16272211886090682819",
                "12616971 3 18041291997621286273",
                "12670546 56 17312819372846701960",
                "12730499 353 15339124563214122206",
                "12788726 201 17895769408507595004",
                "128620 24 15841556244990027248",
                "13140716 1 18128248081336657872",
                "13224815 77 18271255949565569284",
                "13533116 47 17385718085090448898",
                "13583140 156 17387429027956878800",
                "13692114 37 17764303938769946457",
                "13782708 43 17023762233392774659",
                "13955234 65 15051741854877441660",
                "14251758 9 13912319088489074795",
                "14840074 17 12463569599599331409",
                "15183329 4 13045936885275166563",
                "15475509 8 12541245598996925514",
                "15788980 27 17603310349542668033",
                "17349148 13 18187654582509966053",
                "17857418 61 17894628136664158994",
                "19862831 5 7853568007263312678",
                "200 152 18130794451672022341",
                "20511986 3 18337658785234994295",
                "20832881 197 11386360448411449990",
                "21285901 2 18187090520523876317",
                "21304304 249 18334290938655156170",
                "22079108 93 16988555827599519290",
                "22149856 69 17916886685324482379",
                "23402539 116 17749104483315982045",
                "23559900 14 17531546325125265078",
                "3004659 81 18259993660462523780",
                "34797466 226 16056885749199193297",
                "4072396 5 18410571777817822914",
                "4340502 62 17418372506350875134",
                "439807 62 18192992841547065063",
                "474 4 16988556931812335632",
                "5104073 3 17845945013451345787",
                "5283173 99 18189334581012774141",
                "542803 24 11167943558680834449",
                "58260988 393 16272218465674366195",
                "59755656 215 18342185436368847254",
                "6913067 236 18412819179421596845",
                "8509985 295 17530685411699502736",
                "8988823 20 18335699485711151672"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 53217, 10, -2 },
                { 1232, 10, -2 },
                { 198, 10, -2 },
                { 171, 10, -2 },
                { 792, 10, -2 },
                { 3, 10, -2 },
                { 2, 10, -1 },
                { 221, 10, -2 },
                { 211, 10, -2 },
                { -27, 10, -2 },
                { -41, 10, -2 },
                { -186, 10, -2 },
                { 8, 10, -2 },
                { -26, 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 { 1152385, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2905, 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,
            2,
            11,
            7,
            15,
            8,
            10,
            12,
            13,
            5,
            14,
            6,
            3,
            4,
            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 {
        "14",
        "1 -0.68",
        "13 0.14",
        "2 -0.68",
        "23 0.28",
        "24 -0.28",
        "25 0.42",
        "26 -0.14",
        "27 0.71",
        "3 -0.43",
        "4 -0.57",
        "5 0.28",
        "57 0.4",
        "60 0.15",
        "61 0.4"
      }
    },
    {
      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 { 36, 10, -1 }
    },
    {
      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 {
        "10",
        "1 1 acceptor",
        "1 1 donor",
        "1 2 acceptor",
        "1 2 donor",
        "1 4 acceptor",
        "5 3 24 25 26 27 rings",
        "5 5 8 13 15 17 rings",
        "6 5 6 7 8 11 12 rings",
        "6 6 7 9 10 14 16 rings",
        "6 9 10 18 20 22 23 rings"
      }
    }
  },
  count {
    heavy-atom 27,
    atom-chiral 8,
    atom-chiral-def 6,
    atom-chiral-undef 2,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}