PC-Compound ::= {
  id {
    id cid 60193870
  },
  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,
      65,
      66
    },
    element {
      s,
      o,
      o,
      o,
      n,
      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,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      14,
      16,
      16,
      17,
      18,
      18,
      18,
      19,
      20,
      20,
      20,
      21,
      21,
      22,
      22,
      22,
      23,
      23,
      23,
      24,
      24,
      25,
      25,
      25,
      26,
      26,
      26,
      27,
      27,
      28,
      28,
      30,
      30,
      32,
      32,
      33,
      34,
      34,
      34
    },
    aid2 {
      29,
      32,
      17,
      21,
      61,
      31,
      34,
      10,
      11,
      17,
      12,
      14,
      20,
      15,
      19,
      43,
      29,
      33,
      10,
      11,
      12,
      13,
      37,
      38,
      35,
      36,
      39,
      40,
      15,
      16,
      15,
      21,
      41,
      19,
      24,
      18,
      22,
      23,
      42,
      28,
      29,
      44,
      45,
      46,
      47,
      26,
      48,
      49,
      25,
      50,
      51,
      30,
      52,
      27,
      55,
      56,
      27,
      53,
      54,
      57,
      58,
      31,
      59,
      31,
      60,
      33,
      62,
      63,
      64,
      65,
      66
    },
    order {
      single,
      single,
      double,
      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,
      double,
      single,
      single,
      single,
      single,
      double,
      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,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 14,
      above 6,
      top 21,
      bottom 15,
      below 41,
      parity counterclockwise,
      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,
        62,
        63,
        64,
        65,
        66
      },
      conformers {
        {
          x {
            { 48824, 10, -4 },
            { -33053, 10, -4 },
            { 40076, 10, -4 },
            { -8069, 10, -4 },
            { -19133, 10, -4 },
            { 2366, 10, -3 },
            { 20665, 10, -4 },
            { 49756, 10, -4 },
            { -513, 10, -4 },
            { -14902, 10, -4 },
            { -583, 10, -3 },
            { 9386, 10, -4 },
            { 5047, 10, -4 },
            { 28253, 10, -4 },
            { 18215, 10, -4 },
            { -877, 10, -4 },
            { -31373, 10, -4 },
            { -42946, 10, -4 },
            { 9203, 10, -4 },
            { 26919, 10, -4 },
            { 31097, 10, -4 },
            { -55003, 10, -4 },
            { -46085, 10, -4 },
            { -136, 10, -2 },
            { -58482, 10, -4 },
            { -67403, 10, -4 },
            { -7051, 10, -3 },
            { 7094, 10, -4 },
            { 41693, 10, -4 },
            { -15824, 10, -4 },
            { -5623, 10, -4 },
            { 64013, 10, -4 },
            { 62548, 10, -4 },
            { 2777, 10, -4 },
            { -4572, 10, -4 },
            { -2929, 10, -4 },
            { -16557, 10, -4 },
            { -19366, 10, -4 },
            { 6782, 10, -4 },
            { 8221, 10, -4 },
            { 37658, 10, -4 },
            { -40537, 10, -4 },
            { 29536, 10, -4 },
            { 2213, 10, -3 },
            { 23134, 10, -4 },
            { 22034, 10, -4 },
            { 36018, 10, -4 },
            { -52728, 10, -4 },
            { -57324, 10, -4 },
            { -47663, 10, -4 },
            { -37572, 10, -4 },
            { -21725, 10, -4 },
            { -75998, 10, -4 },
            { -65841, 10, -4 },
            { -56384, 10, -4 },
            { -6084, 10, -3 },
            { -79025, 10, -4 },
            { -73489, 10, -4 },
            { 15433, 10, -4 },
            { -25668, 10, -4 },
            { 41845, 10, -4 },
            { 72986, 10, -4 },
            { 70564, 10, -4 },
            { -929, 10, -4 },
            { 6046, 10, -4 },
            { 11029, 10, -4 }
          },
          y {
            { -18006, 10, -4 },
            { -17316, 10, -4 },
            { 8803, 10, -4 },
            { 58432, 10, -4 },
            { -13211, 10, -4 },
            { -16243, 10, -4 },
            { 21125, 10, -4 },
            { -26617, 10, -4 },
            { -8916, 10, -4 },
            { -10451, 10, -4 },
            { -1351, 10, -3 },
            { -18665, 10, -4 },
            { 5646, 10, -4 },
            { -2587, 10, -4 },
            { 7727, 10, -4 },
            { 18048, 10, -4 },
            { -15003, 10, -4 },
            { -13849, 10, -4 },
            { 27664, 10, -4 },
            { -19679, 10, -4 },
            { -1861, 10, -4 },
            { -8135, 10, -4 },
            { -27526, 10, -4 },
            { 22332, 10, -4 },
            { -26985, 10, -4 },
            { -7645, 10, -4 },
            { -21289, 10, -4 },
            { 41287, 10, -4 },
            { -21869, 10, -4 },
            { 35927, 10, -4 },
            { 45247, 10, -4 },
            { -23071, 10, -4 },
            { -27296, 10, -4 },
            { 6749, 10, -3 },
            { -6522, 10, -4 },
            { -23558, 10, -4 },
            { -18942, 10, -4 },
            { -1495, 10, -4 },
            { -29085, 10, -4 },
            { -17821, 10, -4 },
            { -263, 10, -4 },
            { -6831, 10, -4 },
            { 25612, 10, -4 },
            { -29196, 10, -4 },
            { -12147, 10, -4 },
            { -272, 10, -4 },
            { -11017, 10, -4 },
            { 1947, 10, -4 },
            { -14218, 10, -4 },
            { -34905, 10, -4 },
            { -31156, 10, -4 },
            { 15279, 10, -4 },
            { -4173, 10, -4 },
            { -335, 10, -4 },
            { -20794, 10, -4 },
            { -37044, 10, -4 },
            { -20417, 10, -4 },
            { -28238, 10, -4 },
            { 48039, 10, -4 },
            { 39165, 10, -4 },
            { 9098, 10, -4 },
            { -22724, 10, -4 },
            { -30999, 10, -4 },
            { 77513, 10, -4 },
            { 67718, 10, -4 },
            { 65421, 10, -4 }
          },
          z {
            { 23421, 10, -4 },
            { 22148, 10, -4 },
            { -28362, 10, -4 },
            { 7185, 10, -4 },
            { 4351, 10, -4 },
            { -7433, 10, -4 },
            { -5975, 10, -4 },
            { -936, 10, -4 },
            { -3733, 10, -4 },
            { -9225, 10, -4 },
            { 10085, 10, -4 },
            { -10619, 10, -4 },
            { -375, 10, -3 },
            { -11042, 10, -4 },
            { -705, 10, -3 },
            { -362, 10, -4 },
            { 10185, 10, -4 },
            { 747, 10, -4 },
            { -1917, 10, -4 },
            { 6398, 10, -4 },
            { -26091, 10, -4 },
            { 8229, 10, -4 },
            { -5334, 10, -4 },
            { 3949, 10, -4 },
            { -14227, 10, -4 },
            { -662, 10, -4 },
            { -6757, 10, -4 },
            { 536, 10, -4 },
            { 8298, 10, -4 },
            { 6433, 10, -4 },
            { 4737, 10, -4 },
            { 17276, 10, -4 },
            { 4228, 10, -4 },
            { 5269, 10, -4 },
            { 18406, 10, -4 },
            { 133, 10, -2 },
            { -15932, 10, -4 },
            { -1362, 10, -3 },
            { -834, 10, -3 },
            { -21509, 10, -4 },
            { -5869, 10, -4 },
            { -7321, 10, -4 },
            { -7807, 10, -4 },
            { 9065, 10, -4 },
            { 13415, 10, -4 },
            { -3204, 10, -3 },
            { -29562, 10, -4 },
            { 11907, 10, -4 },
            { 17071, 10, -4 },
            { 2642, 10, -4 },
            { -11209, 10, -4 },
            { 5378, 10, -4 },
            { 5182, 10, -4 },
            { -8691, 10, -4 },
            { -23036, 10, -4 },
            { -17879, 10, -4 },
            { -13598, 10, -4 },
            { 1191, 10, -4 },
            { -925, 10, -4 },
            { 9727, 10, -4 },
            { -37919, 10, -4 },
            { 23286, 10, -4 },
            { -2018, 10, -4 },
            { 7661, 10, -4 },
            { -5182, 10, -4 },
            { 12169, 10, -4 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.05.21"
              },
              value sval "03967C4E00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 772911, 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 { 71228, 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 {
                "10006869 2 18413387661799498948",
                "10411042 1 18411416202621718079",
                "10675989 125 18046928231395987476",
                "11136131 41 17979344588789151713",
                "11456790 92 18188220823631884579",
                "11578080 2 17201076976941999242",
                "11720765 8 18339352076418834297",
                "12166972 35 17894627041674696230",
                "12293681 160 17614887245085153380",
                "12293681 4 18195236720817837053",
                "12516196 113 18409161104189325410",
                "12788726 201 18264509311435784642",
                "13140716 1 18338520742111060192",
                "13540713 5 17970371234398117868",
                "13636023 51 17313953050918661007",
                "13692114 37 17331390975091353349",
                "13757389 114 17689172119036674900",
                "13782708 43 17677339441329622539",
                "14028597 1 17750515061918279603",
                "14068700 675 18334006164842732330",
                "14150022 121 18201147751284376072",
                "14400156 260 18267045919432747001",
                "14400156 266 18115879508196882710",
                "14705955 166 18197200478744716794",
                "15392192 104 9871472063253872447",
                "16992752 21 18411143511655000918",
                "17980427 26 17764292243045505253",
                "18365409 1 17904759986302236589",
                "18393751 57 18195217093424488970",
                "19301679 30 18266457598902260458",
                "19319366 153 17900277587012649926",
                "20642791 13 18191305971022860530",
                "21304303 172 18339360747329674298",
                "21304303 94 8286209387569017138",
                "2132832 1 18186807937556392118",
                "21344244 181 8502378896854502608",
                "21344244 78 18337378410044250906",
                "23559900 14 17240766237074849015",
                "23845131 108 17330546549755585448",
                "23929065 36 18195233434772106152",
                "24771293 8 17916319397000456488",
                "25147074 1 18042141877186154446",
                "345986 75 17969765424286100650",
                "376196 1 17048525631014437084",
                "3882209 13 18339348713100557065",
                "4015057 19 18335419127784933371",
                "4058900 60 17615978046171202997",
                "57527295 17 18116443724590765939",
                "6004065 56 18337383954546992715",
                "6058803 2 17841714312363035647",
                "6086070 43 18411693327466393575",
                "653340 110 18123749751449725362",
                "6697151 62 18264467629464563815",
                "9658208 31 17477214829996079614",
                "9896288 288 18050557457565728690"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 66602, 10, -2 },
                { 1364, 10, -2 },
                { 707, 10, -2 },
                { 179, 10, -2 },
                { 855, 10, -2 },
                { 1773, 10, -2 },
                { 47, 10, -2 },
                { -2146, 10, -2 },
                { -176, 10, -2 },
                { -19, 10, -2 },
                { -203, 10, -2 },
                { -206, 10, -2 },
                { -79, 10, -2 },
                { -263, 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 { 1440235, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3709, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2012.05.21"
          },
          value fval { 1, 10, 0 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.05.21"
          },
          value ivec {
            1,
            44,
            12,
            36,
            37,
            28,
            33,
            20,
            29,
            18,
            32,
            6,
            27,
            39,
            43,
            41,
            14,
            38,
            24,
            40,
            7,
            35,
            13,
            16,
            25,
            21,
            30,
            42,
            10,
            34,
            8,
            22,
            31,
            11,
            17,
            23,
            26,
            3,
            2,
            9,
            15,
            5,
            19,
            4
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "35",
        "1 -0.08",
        "10 0.22",
        "11 0.22",
        "12 0.27",
        "13 -0.16",
        "14 0.45",
        "15 -0.33",
        "17 0.57",
        "18 0.06",
        "19 -0.15",
        "2 -0.57",
        "20 0.45",
        "21 0.28",
        "24 -0.15",
        "28 -0.15",
        "29 0.2",
        "3 -0.68",
        "30 -0.15",
        "31 0.08",
        "32 -0.11",
        "33 0.08",
        "34 0.28",
        "4 -0.36",
        "43 0.27",
        "5 -0.51",
        "52 0.15",
        "59 0.15",
        "6 -0.81",
        "60 0.15",
        "61 0.4",
        "62 0.15",
        "63 0.15",
        "7 0.03",
        "8 -0.57",
        "9 0.16"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 84, 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 {
        "14",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 3 donor",
        "1 4 acceptor",
        "1 6 cation",
        "1 7 cation",
        "1 7 donor",
        "1 8 acceptor",
        "4 5 9 10 11 rings",
        "5 1 8 29 32 33 rings",
        "5 7 13 15 16 19 rings",
        "6 16 19 24 28 30 31 rings",
        "6 18 22 23 25 26 27 rings",
        "6 6 9 12 13 14 15 rings"
      }
    }
  },
  count {
    heavy-atom 34,
    atom-chiral 1,
    atom-chiral-def 1,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}