PC-Compound ::= {
  id {
    id cid 53301249
  },
  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
    },
    element {
      o,
      o,
      o,
      o,
      n,
      c,
      c,
      c,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      13,
      13,
      13,
      14,
      14,
      14,
      15,
      16,
      18,
      18,
      18,
      19,
      19,
      19,
      20,
      20,
      21,
      21,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      25,
      27,
      27,
      28,
      29,
      29,
      29,
      30,
      30,
      30,
      31,
      31,
      31
    },
    aid2 {
      17,
      29,
      15,
      17,
      26,
      31,
      7,
      8,
      15,
      7,
      9,
      11,
      17,
      10,
      32,
      13,
      14,
      33,
      12,
      34,
      35,
      12,
      21,
      16,
      23,
      22,
      18,
      36,
      37,
      19,
      38,
      39,
      16,
      24,
      20,
      40,
      41,
      20,
      42,
      43,
      44,
      45,
      25,
      46,
      26,
      47,
      27,
      48,
      28,
      49,
      26,
      50,
      28,
      51,
      52,
      30,
      53,
      54,
      55,
      56,
      57,
      58,
      59,
      60
    },
    order {
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 6,
      above 7,
      top 11,
      bottom 9,
      below 17,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 7,
      above 5,
      top 6,
      bottom 10,
      below 32,
      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
      },
      conformers {
        {
          x {
            { -14278, 10, -4 },
            { 25225, 10, -4 },
            { 8364, 10, -4 },
            { -36846, 10, -4 },
            { 14783, 10, -4 },
            { -7137, 10, -4 },
            { 2441, 10, -4 },
            { 26596, 10, -4 },
            { -2103, 10, -3 },
            { -654, 10, -3 },
            { -6947, 10, -4 },
            { -19945, 10, -4 },
            { 31586, 10, -4 },
            { 37501, 10, -4 },
            { 1539, 10, -3 },
            { 3519, 10, -4 },
            { -3162, 10, -4 },
            { 44396, 10, -4 },
            { 50311, 10, -4 },
            { 55245, 10, -4 },
            { -3233, 10, -4 },
            { -30244, 10, -4 },
            { -1716, 10, -3 },
            { 3366, 10, -4 },
            { -13548, 10, -4 },
            { -2696, 10, -3 },
            { -17262, 10, -4 },
            { -705, 10, -3 },
            { -11936, 10, -4 },
            { -25165, 10, -4 },
            { -50279, 10, -4 },
            { 494, 10, -3 },
            { 24103, 10, -4 },
            { -22407, 10, -4 },
            { -29626, 10, -4 },
            { 33796, 10, -4 },
            { 24456, 10, -4 },
            { 33932, 10, -4 },
            { 40021, 10, -4 },
            { 48066, 10, -4 },
            { 42219, 10, -4 },
            { 48478, 10, -4 },
            { 58098, 10, -4 },
            { 58445, 10, -4 },
            { 64033, 10, -4 },
            { 682, 10, -3 },
            { -40367, 10, -4 },
            { -25239, 10, -4 },
            { 11367, 10, -4 },
            { -111, 10, -2 },
            { -25306, 10, -4 },
            { -7088, 10, -4 },
            { -5314, 10, -4 },
            { -7212, 10, -4 },
            { -23743, 10, -4 },
            { -31962, 10, -4 },
            { -30095, 10, -4 },
            { -5222, 10, -3 },
            { -52854, 10, -4 },
            { -56822, 10, -4 }
          },
          y {
            { 29128, 10, -4 },
            { 1115, 10, -4 },
            { 24549, 10, -4 },
            { -41732, 10, -4 },
            { -186, 10, -3 },
            { 9955, 10, -4 },
            { -1945, 10, -4 },
            { -7073, 10, -4 },
            { 4665, 10, -4 },
            { -13834, 10, -4 },
            { 13682, 10, -4 },
            { -9985, 10, -4 },
            { -1964, 10, -3 },
            { 3646, 10, -4 },
            { 2453, 10, -4 },
            { 9603, 10, -4 },
            { 21926, 10, -4 },
            { -25015, 10, -4 },
            { -1758, 10, -4 },
            { -14307, 10, -4 },
            { -27059, 10, -4 },
            { -19163, 10, -4 },
            { 2165, 10, -3 },
            { 12942, 10, -4 },
            { -36378, 10, -4 },
            { -32461, 10, -4 },
            { 24964, 10, -4 },
            { 20515, 10, -4 },
            { 40854, 10, -4 },
            { 47687, 10, -4 },
            { -37127, 10, -4 },
            { -185, 10, -3 },
            { -9948, 10, -4 },
            { 583, 10, -3 },
            { 9059, 10, -4 },
            { -1779, 10, -3 },
            { -27771, 10, -4 },
            { 12197, 10, -4 },
            { 7607, 10, -4 },
            { -33583, 10, -4 },
            { -28678, 10, -4 },
            { -4067, 10, -4 },
            { 5948, 10, -4 },
            { -1169, 10, -3 },
            { -18293, 10, -4 },
            { -30684, 10, -4 },
            { -15471, 10, -4 },
            { 25445, 10, -4 },
            { 9823, 10, -4 },
            { -46799, 10, -4 },
            { 31037, 10, -4 },
            { 2308, 10, -3 },
            { 47654, 10, -4 },
            { 38014, 10, -4 },
            { 56716, 10, -4 },
            { 4094, 10, -3 },
            { 50418, 10, -4 },
            { -33262, 10, -4 },
            { -2988, 10, -3 },
            { -45792, 10, -4 }
          },
          z {
            { 1591, 10, -3 },
            { -20685, 10, -4 },
            { 15834, 10, -4 },
            { 1007, 10, -4 },
            { -208, 10, -4 },
            { 4445, 10, -4 },
            { 7526, 10, -4 },
            { 6234, 10, -4 },
            { 9243, 10, -4 },
            { 5089, 10, -4 },
            { -10316, 10, -4 },
            { 6266, 10, -4 },
            { -945, 10, -4 },
            { 6927, 10, -4 },
            { -13422, 10, -4 },
            { -18733, 10, -4 },
            { 12677, 10, -4 },
            { 5382, 10, -4 },
            { 13229, 10, -4 },
            { 6082, 10, -4 },
            { 2583, 10, -4 },
            { 501, 10, -3 },
            { -15836, 10, -4 },
            { -32378, 10, -4 },
            { 1155, 10, -4 },
            { 2372, 10, -4 },
            { -2939, 10, -3 },
            { -37683, 10, -4 },
            { 23772, 10, -4 },
            { 26499, 10, -4 },
            { 2353, 10, -4 },
            { 18231, 10, -4 },
            { 16531, 10, -4 },
            { 20069, 10, -4 },
            { 4123, 10, -4 },
            { -11495, 10, -4 },
            { -896, 10, -4 },
            { 12797, 10, -4 },
            { -2966, 10, -4 },
            { -386, 10, -4 },
            { 15491, 10, -4 },
            { 23796, 10, -4 },
            { 12961, 10, -4 },
            { -408, 10, -3 },
            { 11273, 10, -4 },
            { 2151, 10, -4 },
            { 6136, 10, -4 },
            { -9633, 10, -4 },
            { -39045, 10, -4 },
            { -749, 10, -4 },
            { -33433, 10, -4 },
            { -48235, 10, -4 },
            { 18297, 10, -4 },
            { 33242, 10, -4 },
            { 32502, 10, -4 },
            { 31808, 10, -4 },
            { 1711, 10, -3 },
            { 12416, 10, -4 },
            { -5446, 10, -4 },
            { 944, 10, -4 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2011.04.04"
              },
              value sval "032D500100000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 982587, 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 { 40903, 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 {
                "10721379 63 17536614141568623943",
                "11552529 35 18411695461907091634",
                "11578080 2 18189882279099620388",
                "12058002 1 18128263289415330068",
                "12160290 23 18117580464504544243",
                "12293681 160 17040963151436499477",
                "12422481 6 17318757676303284153",
                "12633046 712 18198060288706884950",
                "12788726 201 18196120856530199931",
                "13004483 165 17896583171845269270",
                "13009979 54 18263946464546306619",
                "13140716 1 18342745156168881675",
                "14863182 85 17402939581214091609",
                "15219462 58 18131058308924986946",
                "15324884 4 16667690584931146638",
                "15775530 1 17689390135148906696",
                "15878777 1 11406591006959358149",
                "17980427 26 16905796935870274893",
                "1813 80 17823129193534166914",
                "19319366 153 17193469348367464721",
                "20600515 1 18410862100364080863",
                "20602899 9 17830148239462968820",
                "21756936 100 17914888735141198312",
                "23419403 2 17979887708587838717",
                "23559900 14 17466217948450786195",
                "238 59 16672438250138062094",
                "27425 322 17555449531667144648",
                "3380486 145 17605276173538987124",
                "3380486 77 17969794157496250550",
                "3552219 110 18190753114358064256",
                "376196 1 15654061801890027564",
                "469060 322 17241342265034258440",
                "497634 4 18408892824284908708",
                "59755656 520 17910113508533201136"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 60951, 10, -2 },
                { 72, 10, -1 },
                { 573, 10, -2 },
                { 293, 10, -2 },
                { 1015, 10, -2 },
                { 186, 10, -2 },
                { 247, 10, -2 },
                { 591, 10, -2 },
                { -292, 10, -2 },
                { -897, 10, -2 },
                { -284, 10, -2 },
                { -162, 10, -2 },
                { -495, 10, -2 },
                { -83, 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 { 1340376, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3271, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2011.04.04"
          },
          value fval { 8, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2011.04.04"
          },
          value ivec {
            1,
            8,
            13,
            17,
            16,
            5,
            7,
            6,
            15,
            3,
            12,
            10,
            11,
            4,
            9,
            14,
            2
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "32",
        "1 -0.43",
        "10 -0.14",
        "11 -0.14",
        "12 -0.14",
        "15 0.54",
        "16 0.09",
        "17 0.66",
        "2 -0.57",
        "21 -0.15",
        "22 -0.15",
        "23 -0.15",
        "24 -0.15",
        "25 -0.15",
        "26 0.08",
        "27 -0.15",
        "28 -0.15",
        "29 0.28",
        "3 -0.57",
        "31 0.28",
        "4 -0.36",
        "46 0.15",
        "47 0.15",
        "48 0.15",
        "49 0.15",
        "5 -0.66",
        "50 0.15",
        "51 0.15",
        "52 0.15",
        "6 0.2",
        "7 0.44",
        "8 0.3",
        "9 0.14"
      }
    },
    {
      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 { 66, 10, -1 }
    },
    {
      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 {
        "8",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "5 6 7 9 10 12 rings",
        "6 10 12 21 22 25 26 rings",
        "6 11 16 23 24 27 28 rings",
        "6 5 6 7 11 15 16 rings",
        "6 8 13 14 18 19 20 rings"
      }
    }
  },
  count {
    heavy-atom 31,
    atom-chiral 2,
    atom-chiral-def 2,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}