PC-Compound ::= {
  id {
    id cid 26915367
  },
  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
    },
    element {
      s,
      o,
      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,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      1,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      18,
      18,
      19,
      20,
      20,
      21,
      21,
      22,
      22,
      23,
      23,
      24,
      25,
      25,
      25,
      26,
      26,
      26,
      27,
      27,
      27
    },
    aid2 {
      2,
      3,
      5,
      13,
      12,
      7,
      10,
      12,
      16,
      37,
      8,
      12,
      28,
      9,
      29,
      30,
      11,
      31,
      32,
      11,
      33,
      34,
      35,
      36,
      14,
      15,
      17,
      38,
      18,
      39,
      20,
      21,
      19,
      40,
      19,
      41,
      25,
      22,
      42,
      24,
      43,
      23,
      26,
      24,
      27,
      44,
      45,
      46,
      47,
      48,
      49,
      50,
      51,
      52,
      53
    },
    order {
      double,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 7,
      above 5,
      top 12,
      bottom 8,
      below 28,
      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
      },
      conformers {
        {
          x {
            { -18893, 10, -4 },
            { -9155, 10, -4 },
            { -23963, 10, -4 },
            { 12331, 10, -4 },
            { -1302, 10, -3 },
            { 18167, 10, -4 },
            { -4347, 10, -4 },
            { -7109, 10, -4 },
            { -8055, 10, -4 },
            { -2246, 10, -3 },
            { -14816, 10, -4 },
            { 9619, 10, -4 },
            { -32631, 10, -4 },
            { -45179, 10, -4 },
            { -30954, 10, -4 },
            { 32046, 10, -4 },
            { -56047, 10, -4 },
            { -41821, 10, -4 },
            { -54369, 10, -4 },
            { 39168, 10, -4 },
            { 38606, 10, -4 },
            { 52851, 10, -4 },
            { 59411, 10, -4 },
            { 5229, 10, -3 },
            { -65991, 10, -4 },
            { 60272, 10, -4 },
            { 7405, 10, -3 },
            { -5925, 10, -4 },
            { 502, 10, -4 },
            { -16651, 10, -4 },
            { 1972, 10, -4 },
            { -13535, 10, -4 },
            { -30402, 10, -4 },
            { -27026, 10, -4 },
            { -21566, 10, -4 },
            { -7195, 10, -4 },
            { 14236, 10, -4 },
            { -46721, 10, -4 },
            { -213, 10, -2 },
            { -65775, 10, -4 },
            { -40394, 10, -4 },
            { 34018, 10, -4 },
            { 33769, 10, -4 },
            { 57256, 10, -4 },
            { -71193, 10, -4 },
            { -62766, 10, -4 },
            { -73083, 10, -4 },
            { 64738, 10, -4 },
            { 68126, 10, -4 },
            { 53674, 10, -4 },
            { 79764, 10, -4 },
            { 76289, 10, -4 },
            { 77629, 10, -4 }
          },
          y {
            { -1526, 10, -4 },
            { 8907, 10, -4 },
            { -9495, 10, -4 },
            { -19421, 10, -4 },
            { -12047, 10, -4 },
            { 1566, 10, -4 },
            { -6009, 10, -4 },
            { -11475, 10, -4 },
            { -26717, 10, -4 },
            { -22522, 10, -4 },
            { -32849, 10, -4 },
            { -8909, 10, -4 },
            { 5482, 10, -4 },
            { -558, 10, -4 },
            { 17076, 10, -4 },
            { 2454, 10, -4 },
            { 4995, 10, -4 },
            { 22629, 10, -4 },
            { 16588, 10, -4 },
            { 13793, 10, -4 },
            { -8012, 10, -4 },
            { 14666, 10, -4 },
            { 42, 10, -2 },
            { -714, 10, -3 },
            { 22515, 10, -4 },
            { 26894, 10, -4 },
            { 4916, 10, -4 },
            { 4814, 10, -4 },
            { -8029, 10, -4 },
            { -732, 10, -3 },
            { -31034, 10, -4 },
            { -29535, 10, -4 },
            { -18199, 10, -4 },
            { -27558, 10, -4 },
            { -40883, 10, -4 },
            { -37566, 10, -4 },
            { 9608, 10, -4 },
            { -9592, 10, -4 },
            { 21991, 10, -4 },
            { 205, 10, -4 },
            { 31677, 10, -4 },
            { 21931, 10, -4 },
            { -17093, 10, -4 },
            { -15379, 10, -4 },
            { 2965, 10, -3 },
            { 27717, 10, -4 },
            { 14764, 10, -4 },
            { 31929, 10, -4 },
            { 24315, 10, -4 },
            { 3414, 10, -3 },
            { 5847, 10, -4 },
            { 13418, 10, -4 },
            { -4097, 10, -4 }
          },
          z {
            { 16386, 10, -4 },
            { 18542, 10, -4 },
            { 273, 10, -2 },
            { 3939, 10, -4 },
            { 4255, 10, -4 },
            { -4957, 10, -4 },
            { -624, 10, -3 },
            { -20205, 10, -4 },
            { -20853, 10, -4 },
            { -462, 10, -4 },
            { -8612, 10, -4 },
            { -1773, 10, -4 },
            { 7838, 10, -4 },
            { 8658, 10, -4 },
            { 265, 10, -4 },
            { -2341, 10, -4 },
            { 1905, 10, -4 },
            { -649, 10, -3 },
            { -5671, 10, -4 },
            { -6251, 10, -4 },
            { 4139, 10, -4 },
            { -3681, 10, -4 },
            { 28, 10, -2 },
            { 6708, 10, -4 },
            { -12896, 10, -4 },
            { -7976, 10, -4 },
            { 5673, 10, -4 },
            { -6646, 10, -4 },
            { -2731, 10, -3 },
            { -23717, 10, -4 },
            { -21921, 10, -4 },
            { -29926, 10, -4 },
            { -6621, 10, -4 },
            { 8121, 10, -4 },
            { -11779, 10, -4 },
            { -2283, 10, -4 },
            { -9797, 10, -4 },
            { 14489, 10, -4 },
            { -495, 10, -4 },
            { 263, 10, -3 },
            { -12339, 10, -4 },
            { -11306, 10, -4 },
            { 7455, 10, -4 },
            { 11767, 10, -4 },
            { -6429, 10, -4 },
            { -2198, 10, -3 },
            { -15995, 10, -4 },
            { 659, 10, -4 },
            { -15155, 10, -4 },
            { -12876, 10, -4 },
            { -3619, 10, -4 },
            { 12197, 10, -4 },
            { 10772, 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 "019AB22700000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 651196, 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 { 3554, 10, -2 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value slist {
                "105312 117 18131074826704504503",
                "10577160 103 15553011516345961730",
                "11315621 136 10015326628113758316",
                "11370993 144 17603304856369291074",
                "11961588 58 18341886394595567721",
                "11991303 11 18131349738913834399",
                "12107183 9 18264198129035899474",
                "12166972 35 11600002168044396458",
                "12236239 1 18339361976486866770",
                "12596602 18 17676207987127414248",
                "12760667 363 7925912573699070057",
                "12977781 61 18043837324127754851",
                "13103583 49 11963686465254028877",
                "13149001 5 17059476561100666139",
                "13257819 101 18188763938914714317",
                "13533116 47 16916505840233860302",
                "13583140 156 18261967343810910898",
                "13911987 19 18059858350909948129",
                "13941219 33 16081081563667750962",
                "14251764 30 9655279441958076285",
                "14674994 50 12750656543756550533",
                "14767858 380 17561073684256555453",
                "15131766 46 17606692576528693636",
                "15238133 3 17167874036353983804",
                "173720 79 18129649820959537106",
                "17492 54 17775276133059266589",
                "17980427 23 17822300084994989637",
                "20157964 124 18337953381078078039",
                "20511986 3 18339634638148507856",
                "21033648 29 16154271581947542429",
                "21150785 3 12823292421450590928",
                "21403212 168 15213297492198579577",
                "21639891 77 18057607762345840147",
                "21859007 373 18116430341340543596",
                "22950370 63 8862649210154058373",
                "23227448 37 18339364166329194837",
                "23559900 14 18117560613287093275",
                "2838139 119 18334288739304710181",
                "3633792 109 17987800674929914534",
                "4073 2 17168153381665206336",
                "437815 12 9223219746727593477",
                "484985 159 9223240641706494053",
                "484989 97 17559380556793754135",
                "5104073 3 17968368070362725120",
                "6327066 14 18410570665685375653",
                "6669772 16 17988366970415577038",
                "7237137 82 17845651585374791839",
                "9981440 41 18113628859107190035"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 53193, 10, -2 },
                { 164, 10, -1 },
                { 292, 10, -2 },
                { 165, 10, -2 },
                { 1497, 10, -2 },
                { 95, 10, -2 },
                { -32, 10, -2 },
                { -1372, 10, -2 },
                { 6, 10, -1 },
                { -172, 10, -2 },
                { 15, 10, -1 },
                { -14, 10, -1 },
                { 54, 10, -2 },
                { -2, 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 { 1116781, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3004, 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,
            39,
            15,
            60,
            25,
            102,
            36,
            84,
            137,
            78,
            136,
            83,
            143,
            124,
            75,
            18,
            116,
            125,
            134,
            72,
            145,
            70,
            88,
            110,
            144,
            139,
            50,
            135,
            38,
            146,
            82,
            64,
            132,
            77,
            115,
            21,
            119,
            90,
            109,
            6,
            95,
            123,
            105,
            37,
            99,
            98,
            32,
            129,
            26,
            30,
            44,
            96,
            29,
            45,
            148,
            52,
            31,
            9,
            59,
            103,
            16,
            133,
            86,
            43,
            20,
            42,
            104,
            138,
            121,
            57,
            55,
            117,
            126,
            63,
            14,
            68,
            106,
            120,
            81,
            4,
            97,
            35,
            118,
            111,
            122,
            108,
            147,
            87,
            58,
            27,
            89,
            80,
            127,
            54,
            92,
            56,
            131,
            2,
            66,
            8,
            7,
            34,
            130,
            48,
            53,
            5,
            107,
            113,
            142,
            140,
            62,
            94,
            19,
            11,
            51,
            67,
            141,
            85,
            79,
            93,
            28,
            41,
            76,
            12,
            91,
            74,
            22,
            33,
            40,
            100,
            17,
            112,
            65,
            23,
            69,
            47,
            3,
            24,
            114,
            46,
            61,
            13,
            128,
            49,
            101,
            73,
            71,
            10
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "32",
        "1 1.45",
        "10 0.36",
        "12 0.57",
        "13 -0.01",
        "14 -0.15",
        "15 -0.15",
        "16 0.12",
        "17 -0.15",
        "18 -0.15",
        "19 -0.14",
        "2 -0.65",
        "20 -0.15",
        "21 -0.15",
        "22 -0.14",
        "23 -0.14",
        "24 -0.15",
        "25 0.14",
        "26 0.14",
        "27 0.14",
        "3 -0.65",
        "37 0.37",
        "38 0.15",
        "39 0.15",
        "4 -0.57",
        "40 0.15",
        "41 0.15",
        "42 0.15",
        "43 0.15",
        "44 0.15",
        "5 -0.85",
        "6 -0.55",
        "7 0.42"
      }
    },
    {
      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 { 62, 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 {
        "7",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 6 donor",
        "6 13 14 15 17 18 19 rings",
        "6 16 20 21 22 23 24 rings",
        "6 5 7 8 9 10 11 rings"
      }
    }
  },
  count {
    heavy-atom 27,
    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 2
  }
}