PC-Compound ::= {
  id {
    id cid 56118052
  },
  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
    },
    element {
      s,
      o,
      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,
      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,
      4,
      5,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      13,
      13,
      13,
      14,
      14,
      16,
      16,
      16,
      19,
      19,
      20,
      21,
      21,
      22,
      23,
      23,
      24,
      24,
      25,
      26,
      27,
      27,
      28,
      28,
      30,
      30,
      30,
      31,
      31,
      31,
      32,
      32,
      32
    },
    aid2 {
      15,
      20,
      22,
      30,
      25,
      31,
      29,
      32,
      17,
      18,
      11,
      18,
      39,
      16,
      17,
      40,
      12,
      15,
      12,
      17,
      33,
      34,
      14,
      35,
      36,
      20,
      15,
      19,
      21,
      23,
      24,
      18,
      37,
      38,
      22,
      41,
      42,
      26,
      43,
      25,
      27,
      44,
      28,
      45,
      26,
      46,
      29,
      47,
      29,
      48,
      49,
      50,
      51,
      52,
      53,
      54,
      55,
      56,
      57
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  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
      },
      conformers {
        {
          x {
            { 5268, 10, -4 },
            { -35737, 10, -4 },
            { -51664, 10, -4 },
            { -29477, 10, -4 },
            { 52156, 10, -4 },
            { 37479, 10, -4 },
            { 33406, 10, -4 },
            { 3881, 10, -3 },
            { 10381, 10, -4 },
            { 34285, 10, -4 },
            { 26067, 10, -4 },
            { 21991, 10, -4 },
            { -12651, 10, -4 },
            { 11315, 10, -4 },
            { 909, 10, -4 },
            { 45227, 10, -4 },
            { 42842, 10, -4 },
            { 38526, 10, -4 },
            { -17759, 10, -4 },
            { 21173, 10, -4 },
            { -20644, 10, -4 },
            { -3086, 10, -3 },
            { 5267, 10, -4 },
            { 3656, 10, -4 },
            { -38853, 10, -4 },
            { -33744, 10, -4 },
            { -8441, 10, -4 },
            { -10051, 10, -4 },
            { -161, 10, -2 },
            { -2692, 10, -3 },
            { -59155, 10, -4 },
            { -36701, 10, -4 },
            { 40515, 10, -4 },
            { 31343, 10, -4 },
            { 28015, 10, -4 },
            { 30025, 10, -4 },
            { 55778, 10, -4 },
            { 44644, 10, -4 },
            { 34584, 10, -4 },
            { 30799, 10, -4 },
            { -11182, 10, -4 },
            { 28883, 10, -4 },
            { -17193, 10, -4 },
            { 11115, 10, -4 },
            { 8269, 10, -4 },
            { -39352, 10, -4 },
            { -13096, 10, -4 },
            { -15399, 10, -4 },
            { -18225, 10, -4 },
            { -24094, 10, -4 },
            { -32438, 10, -4 },
            { -69096, 10, -4 },
            { -54756, 10, -4 },
            { -60594, 10, -4 },
            { -47172, 10, -4 },
            { -33289, 10, -4 },
            { -3644, 10, -3 }
          },
          y {
            { -35463, 10, -4 },
            { -7956, 10, -4 },
            { -6894, 10, -4 },
            { 2631, 10, -3 },
            { -16739, 10, -4 },
            { 11148, 10, -4 },
            { 27675, 10, -4 },
            { -4755, 10, -4 },
            { -23361, 10, -4 },
            { -28241, 10, -4 },
            { 36753, 10, -4 },
            { -29606, 10, -4 },
            { -20892, 10, -4 },
            { 33974, 10, -4 },
            { -25766, 10, -4 },
            { 7947, 10, -4 },
            { -16253, 10, -4 },
            { 15556, 10, -4 },
            { -16717, 10, -4 },
            { -36641, 10, -4 },
            { -20357, 10, -4 },
            { -12008, 10, -4 },
            { 27575, 10, -4 },
            { 37795, 10, -4 },
            { -11472, 10, -4 },
            { -15645, 10, -4 },
            { 25, 10, -1 },
            { 35217, 10, -4 },
            { 2882, 10, -3 },
            { -8824, 10, -4 },
            { -6671, 10, -4 },
            { 3049, 10, -3 },
            { -37219, 10, -4 },
            { -27647, 10, -4 },
            { 46943, 10, -4 },
            { 36087, 10, -4 },
            { 658, 10, -3 },
            { 13246, 10, -4 },
            { 30384, 10, -4 },
            { -5215, 10, -4 },
            { -17353, 10, -4 },
            { -42238, 10, -4 },
            { -23188, 10, -4 },
            { 24521, 10, -4 },
            { 42786, 10, -4 },
            { -15445, 10, -4 },
            { 19994, 10, -4 },
            { 38447, 10, -4 },
            { -227, 10, -3 },
            { -19191, 10, -4 },
            { -5193, 10, -4 },
            { -2771, 10, -4 },
            { 182, 10, -4 },
            { -16748, 10, -4 },
            { 27686, 10, -4 },
            { 2523, 10, -3 },
            { 41373, 10, -4 }
          },
          z {
            { 17546, 10, -4 },
            { -22052, 10, -4 },
            { 705, 10, -4 },
            { 3926, 10, -4 },
            { 2434, 10, -4 },
            { 1202, 10, -3 },
            { -3806, 10, -4 },
            { -12327, 10, -4 },
            { -4717, 10, -4 },
            { -9179, 10, -4 },
            { 4717, 10, -4 },
            { -592, 10, -4 },
            { 3168, 10, -4 },
            { 4504, 10, -4 },
            { 4075, 10, -4 },
            { -10638, 10, -4 },
            { -556, 10, -3 },
            { 602, 10, -4 },
            { -9122, 10, -4 },
            { 11241, 10, -4 },
            { 14587, 10, -4 },
            { -9995, 10, -4 },
            { 15323, 10, -4 },
            { -6509, 10, -4 },
            { 1424, 10, -4 },
            { 13715, 10, -4 },
            { 1513, 10, -3 },
            { -6703, 10, -4 },
            { 4116, 10, -4 },
            { -3323, 10, -3 },
            { 12841, 10, -4 },
            { -7647, 10, -4 },
            { -8235, 10, -4 },
            { -19728, 10, -4 },
            { 1181, 10, -4 },
            { 14918, 10, -4 },
            { -8056, 10, -4 },
            { -20186, 10, -4 },
            { -13522, 10, -4 },
            { -18557, 10, -4 },
            { -17728, 10, -4 },
            { 16343, 10, -4 },
            { 24485, 10, -4 },
            { 23958, 10, -4 },
            { -14991, 10, -4 },
            { 22997, 10, -4 },
            { 23577, 10, -4 },
            { -1557, 10, -3 },
            { -32033, 10, -4 },
            { -35356, 10, -4 },
            { -41964, 10, -4 },
            { 10417, 10, -4 },
            { 20167, 10, -4 },
            { 16886, 10, -4 },
            { -6099, 10, -4 },
            { -1663, 10, -3 },
            { -8847, 10, -4 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value sval "03584B2400000002"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 964078, 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 { 55829, 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 {
                "10675989 125 18340490096143332713",
                "1100329 8 17904764379952897065",
                "12156800 1 14936819602135161240",
                "12422481 6 18198084550576239697",
                "12539773 59 17416147159156357227",
                "13111901 137 17895176798269014333",
                "13122387 1 17041767483199883072",
                "14040221 15 18126822002677607607",
                "14279260 333 18267874891883029238",
                "14725015 67 18408878547296717418",
                "150020 26 17760663850383976417",
                "15351339 4 18334573499973327538",
                "15968369 153 18200584813519822369",
                "17093844 170 18196655318493437920",
                "19311894 1 17331414068920326166",
                "19930381 70 18122908904095410419",
                "20764821 26 18337395941952975400",
                "20775530 9 18342172246381752020",
                "21133410 62 17177430772554016829",
                "25265897 201 17127092166521978471",
                "3027735 51 18412262873867322929",
                "3052486 1 18337947871421157674",
                "338550 245 18408611335664225364",
                "354706 35 17257903405535633421",
                "437795 70 17840606807606028070",
                "4403749 210 15737948930358588890",
                "45266715 3 17481680363418411461",
                "469060 322 17169006481891348767",
                "6422251 121 18408605864107726051",
                "66674814 147 17694479834787780324",
                "9831354 38 17766513012443534173"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 6181, 10, -1 },
                { 969, 10, -2 },
                { 649, 10, -2 },
                { 189, 10, -2 },
                { 78, 10, -2 },
                { 348, 10, -2 },
                { 103, 10, -2 },
                { -221, 10, -2 },
                { 114, 10, -2 },
                { -279, 10, -2 },
                { -155, 10, -2 },
                { 153, 10, -2 },
                { -69, 10, -2 },
                { 44, 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 { 1299175, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3516, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2012.01.18"
          },
          value fval { 12, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
            2,
            53,
            41,
            91,
            148,
            181,
            49,
            166,
            175,
            165,
            34,
            38,
            62,
            104,
            170,
            43,
            65,
            86,
            105,
            1,
            108,
            16,
            4,
            94,
            162,
            163,
            182,
            5,
            45,
            26,
            128,
            173,
            58,
            178,
            21,
            13,
            167,
            146,
            17,
            112,
            169,
            59,
            70,
            160,
            159,
            96,
            63,
            177,
            171,
            132,
            77,
            44,
            101,
            180,
            131,
            22,
            15,
            32,
            147,
            102,
            79,
            99,
            19,
            76,
            140,
            119,
            82,
            120,
            100,
            152,
            71,
            126,
            9,
            106,
            179,
            3,
            133,
            137,
            48,
            98,
            66,
            110,
            51,
            145,
            118,
            103,
            153,
            57,
            39,
            69,
            33,
            114,
            11,
            84,
            138,
            136,
            72,
            88,
            64,
            142,
            24,
            73,
            172,
            25,
            36,
            30,
            134,
            109,
            67,
            113,
            176,
            6,
            40,
            46,
            161,
            54,
            129,
            87,
            122,
            74,
            47,
            14,
            130,
            117,
            93,
            7,
            35,
            135,
            144,
            183,
            156,
            55,
            168,
            155,
            31,
            90,
            149,
            97,
            164,
            121,
            89,
            37,
            78,
            158,
            52,
            83,
            85,
            61,
            12,
            157,
            111,
            68,
            81,
            174,
            116,
            75,
            95,
            50,
            115,
            139,
            56,
            124,
            151,
            107,
            123,
            23,
            8,
            143,
            42,
            20,
            154,
            60,
            141,
            127,
            28,
            150,
            29,
            80,
            92,
            10,
            18,
            27,
            125
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "42",
        "1 -0.08",
        "10 0.24",
        "11 0.44",
        "12 0.05",
        "13 0.05",
        "14 -0.14",
        "15 0.33",
        "16 0.36",
        "17 0.57",
        "18 0.57",
        "19 -0.15",
        "2 -0.36",
        "20 -0.11",
        "21 -0.15",
        "22 0.08",
        "23 -0.15",
        "24 -0.15",
        "25 0.08",
        "26 -0.15",
        "27 -0.15",
        "28 -0.15",
        "29 0.08",
        "3 -0.36",
        "30 0.28",
        "31 0.28",
        "32 0.28",
        "39 0.37",
        "4 -0.36",
        "40 0.37",
        "41 0.15",
        "42 0.15",
        "43 0.15",
        "44 0.15",
        "45 0.15",
        "46 0.15",
        "47 0.15",
        "48 0.15",
        "5 -0.57",
        "6 -0.57",
        "7 -0.73",
        "8 -0.73",
        "9 -0.57"
      }
    },
    {
      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 { 12, 10, 0 }
    },
    {
      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 2 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 6 acceptor",
        "1 7 donor",
        "1 8 donor",
        "1 9 acceptor",
        "5 1 9 12 15 20 rings",
        "6 13 19 21 22 25 26 rings",
        "6 14 23 24 27 28 29 rings"
      }
    }
  },
  count {
    heavy-atom 32,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 4
  }
}