PC-Compound ::= {
  id {
    id cid 54664514
  },
  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,
      62,
      63,
      64
    },
    element {
      o,
      o,
      o,
      o,
      n,
      n,
      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,
      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,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      14,
      15,
      15,
      16,
      16,
      16,
      18,
      18,
      18,
      19,
      19,
      19,
      20,
      20,
      21,
      22,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      26,
      26,
      26,
      27,
      27,
      28,
      28,
      28,
      29,
      29,
      30,
      30,
      30,
      31,
      31,
      31
    },
    aid2 {
      15,
      52,
      14,
      17,
      21,
      8,
      10,
      14,
      12,
      13,
      21,
      17,
      26,
      50,
      9,
      12,
      32,
      11,
      15,
      33,
      11,
      13,
      34,
      17,
      35,
      36,
      37,
      20,
      16,
      38,
      39,
      18,
      19,
      40,
      23,
      43,
      44,
      22,
      41,
      42,
      25,
      45,
      24,
      23,
      46,
      47,
      48,
      49,
      25,
      27,
      51,
      28,
      53,
      54,
      29,
      55,
      30,
      56,
      57,
      31,
      58,
      59,
      60,
      61,
      62,
      63,
      64
    },
    order {
      single,
      single,
      double,
      double,
      double,
      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,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 8,
      above 5,
      top 9,
      bottom 12,
      below 32,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 9,
      above 8,
      top 15,
      bottom 11,
      below 33,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 5,
      top 13,
      bottom 11,
      below 34,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 11,
      above 9,
      top 10,
      bottom 17,
      below 35,
      parity clockwise,
      type tetrahedral
    },
    planar {
      left 27,
      ltop 24,
      lbottom 55,
      right 29,
      rtop 31,
      rbottom 58,
      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,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64
      },
      conformers {
        {
          x {
            { -2611, 10, -3 },
            { -2451, 10, -3 },
            { 1576, 10, -3 },
            { 1543, 10, -3 },
            { -16451, 10, -4 },
            { 6081, 10, -4 },
            { 16355, 10, -4 },
            { -15791, 10, -4 },
            { -9792, 10, -4 },
            { -4081, 10, -4 },
            { -334, 10, -3 },
            { -5977, 10, -4 },
            { 6923, 10, -4 },
            { -25712, 10, -4 },
            { -20643, 10, -4 },
            { -37848, 10, -4 },
            { 10513, 10, -4 },
            { -43556, 10, -4 },
            { -48938, 10, -4 },
            { 17324, 10, -4 },
            { 15981, 10, -4 },
            { -61073, 10, -4 },
            { -55123, 10, -4 },
            { 27684, 10, -4 },
            { 27841, 10, -4 },
            { 29767, 10, -4 },
            { 38336, 10, -4 },
            { 40197, 10, -4 },
            { 4167, 10, -3 },
            { 54333, 10, -4 },
            { 34749, 10, -4 },
            { -25438, 10, -4 },
            { -2682, 10, -4 },
            { -4694, 10, -4 },
            { -9425, 10, -4 },
            { -10963, 10, -4 },
            { -2869, 10, -4 },
            { -16399, 10, -4 },
            { -28692, 10, -4 },
            { -35409, 10, -4 },
            { -51244, 10, -4 },
            { -46095, 10, -4 },
            { -36338, 10, -4 },
            { -47498, 10, -4 },
            { 18182, 10, -4 },
            { -67212, 10, -4 },
            { -67371, 10, -4 },
            { -51441, 10, -4 },
            { -62374, 10, -4 },
            { 11075, 10, -4 },
            { 36062, 10, -4 },
            { -32959, 10, -4 },
            { 29876, 10, -4 },
            { 31965, 10, -4 },
            { 43511, 10, -4 },
            { 37854, 10, -4 },
            { 39827, 10, -4 },
            { 49815, 10, -4 },
            { 57184, 10, -4 },
            { 5515, 10, -3 },
            { 61477, 10, -4 },
            { 40444, 10, -4 },
            { 34258, 10, -4 },
            { 24432, 10, -4 }
          },
          y {
            { -26518, 10, -4 },
            { 8142, 10, -4 },
            { -29203, 10, -4 },
            { 22166, 10, -4 },
            { -1966, 10, -4 },
            { 8131, 10, -4 },
            { -28142, 10, -4 },
            { -4378, 10, -4 },
            { -18619, 10, -4 },
            { -7234, 10, -4 },
            { -20954, 10, -4 },
            { 6043, 10, -4 },
            { 2309, 10, -4 },
            { 5301, 10, -4 },
            { -29031, 10, -4 },
            { 9658, 10, -4 },
            { -26591, 10, -4 },
            { 22581, 10, -4 },
            { -856, 10, -4 },
            { 5082, 10, -4 },
            { 16791, 10, -4 },
            { 6506, 10, -4 },
            { 18038, 10, -4 },
            { 19499, 10, -4 },
            { 13799, 10, -4 },
            { -33186, 10, -4 },
            { 28153, 10, -4 },
            { -22074, 10, -4 },
            { 39456, 10, -4 },
            { -27278, 10, -4 },
            { 44374, 10, -4 },
            { -3609, 10, -4 },
            { -18986, 10, -4 },
            { -8042, 10, -4 },
            { -28096, 10, -4 },
            { 15813, 10, -4 },
            { 3539, 10, -4 },
            { -39123, 10, -4 },
            { -28528, 10, -4 },
            { 11757, 10, -4 },
            { -536, 10, -3 },
            { -9031, 10, -4 },
            { 28678, 10, -4 },
            { 28821, 10, -4 },
            { 793, 10, -4 },
            { 10347, 10, -4 },
            { 37, 10, -4 },
            { 14535, 10, -4 },
            { 26034, 10, -4 },
            { -25708, 10, -4 },
            { 15304, 10, -4 },
            { -33239, 10, -4 },
            { -38522, 10, -4 },
            { -40419, 10, -4 },
            { 25365, 10, -4 },
            { -14854, 10, -4 },
            { -16617, 10, -4 },
            { 45481, 10, -4 },
            { -34266, 10, -4 },
            { -32456, 10, -4 },
            { -18987, 10, -4 },
            { 41635, 10, -4 },
            { 55316, 10, -4 },
            { 4092, 10, -3 }
          },
          z {
            { 28667, 10, -4 },
            { -21304, 10, -4 },
            { 10907, 10, -4 },
            { 25444, 10, -4 },
            { -2195, 10, -4 },
            { 9418, 10, -4 },
            { -12341, 10, -4 },
            { 12154, 10, -4 },
            { 1311, 10, -3 },
            { -7689, 10, -4 },
            { -782, 10, -4 },
            { 1771, 10, -3 },
            { -33, 10, -2 },
            { -9376, 10, -4 },
            { 15862, 10, -4 },
            { -1746, 10, -4 },
            { 114, 10, -4 },
            { -7608, 10, -4 },
            { -2941, 10, -4 },
            { -11298, 10, -4 },
            { 14372, 10, -4 },
            { -8518, 10, -4 },
            { -16394, 10, -4 },
            { 5285, 10, -4 },
            { -6855, 10, -4 },
            { -14208, 10, -4 },
            { 9684, 10, -4 },
            { -14231, 10, -4 },
            { 3377, 10, -4 },
            { -16412, 10, -4 },
            { -8907, 10, -4 },
            { 17196, 10, -4 },
            { 21448, 10, -4 },
            { -18597, 10, -4 },
            { -6513, 10, -4 },
            { 18255, 10, -4 },
            { 27924, 10, -4 },
            { 15805, 10, -4 },
            { 845, 10, -3 },
            { 869, 10, -3 },
            { 6774, 10, -4 },
            { -9678, 10, -4 },
            { -13134, 10, -4 },
            { 519, 10, -4 },
            { -21221, 10, -4 },
            { -282, 10, -4 },
            { -14691, 10, -4 },
            { -26105, 10, -4 },
            { -1816, 10, -3 },
            { -20669, 10, -4 },
            { -13794, 10, -4 },
            { 30233, 10, -4 },
            { -23772, 10, -4 },
            { -6277, 10, -4 },
            { 18816, 10, -4 },
            { -22138, 10, -4 },
            { -4729, 10, -4 },
            { 73, 10, -2 },
            { -8483, 10, -4 },
            { -26021, 10, -4 },
            { -16384, 10, -4 },
            { -1784, 10, -3 },
            { -8538, 10, -4 },
            { -9962, 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 "03421D4200000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 811438, 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 { 55827, 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 {
                "10165383 225 17623317243272878216",
                "10290309 65 17909278215089279280",
                "10764073 3 14208930869996487749",
                "10930396 42 18193813987827955546",
                "11115154 58 17487048960774388249",
                "11578080 2 18265916794163077499",
                "11763715 3 16056047818423598394",
                "12788726 201 17615978703606901150",
                "13149001 5 18336272219447319939",
                "13540713 4 18263095446841362234",
                "13590594 115 17837782127241601177",
                "13911987 19 18196956399990866446",
                "14068700 675 17773596014841135212",
                "15163728 17 18337392763282089717",
                "15775530 1 18336276724862693579",
                "17980427 26 18045193021848172983",
                "1813 80 17557689279622898527",
                "18785283 64 18335971004684255152",
                "20600515 1 14790759313718462291",
                "20771845 165 18336267924780815172",
                "21927370 108 17838074614741422498",
                "22182313 1 18188507868496089907",
                "22907989 373 17473242753825042340",
                "23419403 2 18267045953512741499",
                "23559900 14 18408608054097740684",
                "3298306 158 18199470038195155980",
                "44802255 64 17906463469617140436",
                "5265222 85 17833560368612649524",
                "552612 73 18191893256133685539",
                "7808743 9 18044928211075921881",
                "9981440 41 18126268968722198344"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 59955, 10, -2 },
                { 1014, 10, -2 },
                { 511, 10, -2 },
                { 209, 10, -2 },
                { 798, 10, -2 },
                { 81, 10, -2 },
                { -84, 10, -2 },
                { 469, 10, -2 },
                { 548, 10, -2 },
                { -779, 10, -2 },
                { 0, 10, 0 },
                { 32, 10, -2 },
                { -6, 10, -1 },
                { 409, 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 { 1275391, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 332, 10, 0 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2011.09.13"
          },
          value fval { 1, 10, 0 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
            1,
            14,
            15,
            22,
            10,
            21,
            11,
            19,
            23,
            6,
            20,
            13,
            5,
            7,
            4,
            16,
            12,
            17,
            18,
            8,
            9,
            3,
            2
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "30",
        "1 -0.68",
        "10 0.44",
        "11 0.06",
        "12 0.3",
        "13 -0.03",
        "14 0.57",
        "15 0.28",
        "16 0.06",
        "17 0.57",
        "2 -0.57",
        "20 -0.15",
        "21 0.62",
        "24 0.01",
        "25 -0.15",
        "26 0.3",
        "27 -0.15",
        "29 -0.29",
        "3 -0.57",
        "31 0.14",
        "4 -0.57",
        "45 0.15",
        "5 -0.66",
        "50 0.37",
        "51 0.15",
        "52 0.4",
        "55 0.15",
        "58 0.15",
        "6 -0.47",
        "7 -0.73",
        "8 0.3"
      }
    },
    {
      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 { 98, 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 {
        "11",
        "1 1 acceptor",
        "1 1 donor",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 30 hydrophobe",
        "1 31 hydrophobe",
        "1 4 acceptor",
        "1 7 donor",
        "5 16 18 19 22 23 rings",
        "6 6 13 20 21 24 25 rings",
        "8 5 6 8 9 10 11 12 13 rings"
      }
    }
  },
  count {
    heavy-atom 31,
    atom-chiral 4,
    atom-chiral-def 4,
    atom-chiral-undef 0,
    bond-chiral 1,
    bond-chiral-def 1,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}