PC-Compound ::= {
  id {
    id cid 4493179
  },
  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
    },
    element {
      cl,
      s,
      s,
      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,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      4,
      4,
      5,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      12,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      19,
      19,
      19,
      20,
      20,
      21,
      21,
      22,
      22,
      23,
      24,
      25,
      25,
      25,
      26,
      26,
      26
    },
    aid2 {
      12,
      11,
      13,
      28,
      20,
      25,
      18,
      27,
      8,
      18,
      37,
      28,
      43,
      27,
      28,
      44,
      11,
      12,
      14,
      15,
      13,
      18,
      16,
      29,
      17,
      30,
      17,
      31,
      32,
      21,
      22,
      26,
      23,
      24,
      23,
      33,
      24,
      34,
      35,
      36,
      27,
      38,
      39,
      40,
      41,
      42
    },
    order {
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { -5859, 10, -4 },
            { -26592, 10, -4 },
            { 48298, 10, -4 },
            { 28285, 10, -4 },
            { -973, 10, -4 },
            { 54176, 10, -4 },
            { 9855, 10, -4 },
            { 2199, 10, -3 },
            { 3239, 10, -3 },
            { -30053, 10, -4 },
            { -3669, 10, -3 },
            { -16688, 10, -4 },
            { -13926, 10, -4 },
            { -37036, 10, -4 },
            { -49967, 10, -4 },
            { -50207, 10, -4 },
            { -56585, 10, -4 },
            { -1436, 10, -4 },
            { -5078, 10, -4 },
            { 17228, 10, -4 },
            { 5681, 10, -4 },
            { -4628, 10, -4 },
            { 1689, 10, -3 },
            { 6582, 10, -4 },
            { 35505, 10, -4 },
            { -17065, 10, -4 },
            { 42041, 10, -4 },
            { 3386, 10, -3 },
            { -32252, 10, -4 },
            { -55039, 10, -4 },
            { -55457, 10, -4 },
            { -66828, 10, -4 },
            { 5465, 10, -4 },
            { -12963, 10, -4 },
            { 25167, 10, -4 },
            { 6894, 10, -4 },
            { 9324, 10, -4 },
            { 29122, 10, -4 },
            { 43372, 10, -4 },
            { -24536, 10, -4 },
            { -14432, 10, -4 },
            { -21575, 10, -4 },
            { 21796, 10, -4 },
            { 2281, 10, -3 }
          },
          y {
            { 337, 10, -3 },
            { 28407, 10, -4 },
            { 31822, 10, -4 },
            { -17576, 10, -4 },
            { 42317, 10, -4 },
            { 1214, 10, -4 },
            { 23546, 10, -4 },
            { 30051, 10, -4 },
            { 9507, 10, -4 },
            { 6916, 10, -4 },
            { 15351, 10, -4 },
            { 11503, 10, -4 },
            { 22762, 10, -4 },
            { -4324, 10, -4 },
            { 12865, 10, -4 },
            { -6819, 10, -4 },
            { 1699, 10, -4 },
            { 30506, 10, -4 },
            { -4171, 10, -3 },
            { -25562, 10, -4 },
            { -42673, 10, -4 },
            { -32633, 10, -4 },
            { -34559, 10, -4 },
            { -24519, 10, -4 },
            { -13966, 10, -4 },
            { -50376, 10, -4 },
            { -407, 10, -4 },
            { 2329, 10, -3 },
            { -11154, 10, -4 },
            { 19478, 10, -4 },
            { -1548, 10, -3 },
            { -323, 10, -4 },
            { -49735, 10, -4 },
            { -31767, 10, -4 },
            { -35802, 10, -4 },
            { -17444, 10, -4 },
            { 14315, 10, -4 },
            { -13128, 10, -4 },
            { -21366, 10, -4 },
            { -45178, 10, -4 },
            { -59776, 10, -4 },
            { -52999, 10, -4 },
            { 40026, 10, -4 },
            { 617, 10, -3 }
          },
          z {
            { 17893, 10, -4 },
            { -9164, 10, -4 },
            { -1962, 10, -4 },
            { -678, 10, -3 },
            { 3795, 10, -4 },
            { 3815, 10, -4 },
            { -3806, 10, -4 },
            { -3985, 10, -4 },
            { 483, 10, -4 },
            { 4788, 10, -4 },
            { -4173, 10, -4 },
            { 7313, 10, -4 },
            { 416, 10, -4 },
            { 9827, 10, -4 },
            { -8171, 10, -4 },
            { 5879, 10, -4 },
            { -3026, 10, -4 },
            { 3, 10, -2 },
            { -1554, 10, -4 },
            { -5051, 10, -4 },
            { 7271, 10, -4 },
            { -12135, 10, -4 },
            { 5514, 10, -4 },
            { -13892, 10, -4 },
            { 4803, 10, -4 },
            { 327, 10, -4 },
            { 3032, 10, -4 },
            { -1759, 10, -4 },
            { 16805, 10, -4 },
            { -15139, 10, -4 },
            { 981, 10, -3 },
            { -604, 10, -3 },
            { 1553, 10, -3 },
            { -19056, 10, -4 },
            { 12426, 10, -4 },
            { -22126, 10, -4 },
            { -7971, 10, -4 },
            { 13705, 10, -4 },
            { 6662, 10, -4 },
            { 6409, 10, -4 },
            { 5296, 10, -4 },
            { -9304, 10, -4 },
            { -5844, 10, -4 },
            { 623, 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 "00448F7B00000004"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 770011, 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 { 52381, 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 {
                "10190206 1 16386505342589195596",
                "1100329 8 18339077211127370526",
                "12156800 1 17768503325688688010",
                "12788726 201 15674094774619596366",
                "12978246 48 18410572907315120088",
                "13402501 40 18409168787826905569",
                "1361 2 18410572907373447673",
                "14117953 113 18412262800889418932",
                "14932702 115 18056485177657552800",
                "15320467 1 18410011060973121366",
                "15483637 11 17977664534789313807",
                "161222 619 18265640756879188779",
                "16728300 4 17390199570105818834",
                "17138139 8 17629456826129405327",
                "19930381 70 18265613169844842237",
                "21133410 90 16986322839420981131",
                "22113638 7 18337951293966929156",
                "23559900 14 18049153372172734921",
                "3298306 158 18409728465458482485",
                "338550 245 18191307284923591892",
                "38695281 34 18410011078759860097",
                "3882209 13 17108433132271438771",
                "463206 1 18340486789144536909",
                "5309563 4 18340206272066962901",
                "653340 110 17477195506738320168"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 55324, 10, -2 },
                { 99, 10, -1 },
                { 704, 10, -2 },
                { 11, 10, -1 },
                { 13, 10, -1 },
                { 594, 10, -2 },
                { 8, 10, -2 },
                { -579, 10, -2 },
                { -7, 10, -2 },
                { -237, 10, -2 },
                { -75, 10, -2 },
                { 38, 10, -2 },
                { 29, 10, -2 },
                { 26, 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 { 1154806, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3148, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 1, 10, 0 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
            4,
            64,
            199,
            205,
            96,
            40,
            194,
            67,
            72,
            227,
            240,
            108,
            175,
            89,
            61,
            81,
            55,
            156,
            57,
            198,
            53,
            136,
            236,
            88,
            180,
            202,
            127,
            33,
            105,
            171,
            151,
            116,
            86,
            21,
            148,
            192,
            168,
            208,
            239,
            141,
            237,
            152,
            244,
            114,
            1,
            99,
            91,
            109,
            20,
            182,
            133,
            183,
            111,
            71,
            122,
            76,
            138,
            82,
            200,
            146,
            128,
            103,
            219,
            28,
            195,
            177,
            203,
            204,
            214,
            16,
            100,
            118,
            52,
            117,
            157,
            7,
            134,
            106,
            245,
            235,
            169,
            29,
            115,
            201,
            216,
            3,
            163,
            85,
            42,
            77,
            243,
            56,
            225,
            83,
            158,
            230,
            15,
            197,
            173,
            231,
            68,
            188,
            35,
            147,
            166,
            221,
            113,
            241,
            119,
            107,
            80,
            87,
            110,
            226,
            12,
            217,
            207,
            159,
            94,
            44,
            181,
            73,
            74,
            39,
            234,
            41,
            196,
            49,
            97,
            18,
            191,
            25,
            62,
            170,
            22,
            58,
            78,
            37,
            212,
            215,
            102,
            5,
            38,
            162,
            213,
            178,
            36,
            164,
            140,
            144,
            222,
            104,
            11,
            186,
            161,
            45,
            211,
            43,
            130,
            189,
            184,
            10,
            50,
            31,
            98,
            90,
            142,
            70,
            65,
            223,
            179,
            167,
            19,
            229,
            132,
            131,
            233,
            54,
            63,
            60,
            23,
            92,
            149,
            193,
            8,
            165,
            174,
            112,
            210,
            228,
            66,
            26,
            206,
            9,
            34,
            155,
            135,
            153,
            125,
            150,
            6,
            160,
            187,
            79,
            190,
            124,
            220,
            30,
            238,
            139,
            218,
            129,
            101,
            120,
            27,
            121,
            137,
            75,
            69,
            2,
            154,
            32,
            95,
            232,
            224,
            13,
            48,
            143,
            126,
            51,
            59,
            185,
            145,
            209,
            172,
            24,
            93,
            242,
            123,
            17,
            84,
            176,
            46,
            14,
            47
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "38",
        "1 -0.12",
        "11 0.04",
        "12 0.12",
        "13 -0.05",
        "14 -0.15",
        "15 -0.15",
        "16 -0.15",
        "17 -0.15",
        "18 0.71",
        "19 -0.14",
        "2 -0.08",
        "20 0.08",
        "21 -0.15",
        "22 -0.15",
        "23 -0.15",
        "24 -0.15",
        "25 0.34",
        "26 0.14",
        "27 0.57",
        "28 0.5",
        "29 0.15",
        "3 -0.38",
        "30 0.15",
        "31 0.15",
        "32 0.15",
        "33 0.15",
        "34 0.15",
        "35 0.15",
        "36 0.15",
        "37 0.37",
        "4 -0.36",
        "43 0.37",
        "44 0.37",
        "5 -0.57",
        "6 -0.57",
        "7 -0.43",
        "8 -0.43",
        "9 -0.49"
      }
    },
    {
      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 { 9, 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 {
        "10",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 6 acceptor",
        "1 7 donor",
        "1 8 donor",
        "1 9 donor",
        "5 2 10 11 12 13 rings",
        "6 10 11 14 15 16 17 rings",
        "6 19 20 21 22 23 24 rings"
      }
    }
  },
  count {
    heavy-atom 28,
    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 10
  }
}