PC-Compound ::= {
  id {
    id cid 68784712
  },
  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,
      67,
      68,
      69,
      70,
      71,
      72,
      73,
      74,
      75,
      76,
      77,
      78,
      79,
      80,
      81
    },
    element {
      o,
      o,
      o,
      o,
      o,
      n,
      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,
      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,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      16,
      17,
      17,
      19,
      20,
      20,
      21,
      21,
      22,
      22,
      23,
      23,
      23,
      24,
      24,
      24,
      25,
      26,
      26,
      27,
      27,
      28,
      29,
      29,
      30,
      30,
      32,
      32,
      33,
      35,
      35,
      35,
      36,
      36,
      36,
      37,
      37,
      37,
      38,
      38,
      38,
      39,
      39,
      39,
      40,
      40,
      40
    },
    aid2 {
      26,
      27,
      28,
      35,
      31,
      37,
      33,
      38,
      34,
      39,
      14,
      15,
      16,
      11,
      18,
      52,
      19,
      23,
      24,
      18,
      19,
      18,
      25,
      12,
      13,
      41,
      15,
      42,
      43,
      14,
      44,
      45,
      46,
      47,
      48,
      49,
      17,
      50,
      51,
      20,
      21,
      22,
      28,
      53,
      29,
      54,
      25,
      30,
      27,
      57,
      58,
      26,
      55,
      56,
      32,
      61,
      62,
      59,
      60,
      31,
      31,
      63,
      33,
      64,
      34,
      65,
      34,
      36,
      66,
      67,
      40,
      68,
      69,
      70,
      71,
      72,
      73,
      74,
      75,
      76,
      77,
      78,
      79,
      80,
      81
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      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
    }
  },
  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,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79,
        80,
        81
      },
      conformers {
        {
          x {
            { 4672, 10, -3 },
            { -68737, 10, -4 },
            { -81141, 10, -4 },
            { 73677, 10, -4 },
            { 64283, 10, -4 },
            { -2771, 10, -3 },
            { 8697, 10, -4 },
            { 39705, 10, -4 },
            { 24054, 10, -4 },
            { 26865, 10, -4 },
            { 523, 10, -4 },
            { -803, 10, -3 },
            { -838, 10, -3 },
            { -19741, 10, -4 },
            { -19397, 10, -4 },
            { -38835, 10, -4 },
            { -50097, 10, -4 },
            { 2039, 10, -3 },
            { 35481, 10, -4 },
            { -54306, 10, -4 },
            { -56314, 10, -4 },
            { 43102, 10, -4 },
            { 3109, 10, -3 },
            { 48551, 10, -4 },
            { 3824, 10, -3 },
            { 55962, 10, -4 },
            { 39426, 10, -4 },
            { -64733, 10, -4 },
            { -66743, 10, -4 },
            { 55007, 10, -4 },
            { -70952, 10, -4 },
            { 45597, 10, -4 },
            { 62159, 10, -4 },
            { 57446, 10, -4 },
            { -73492, 10, -4 },
            { -83965, 10, -4 },
            { -86959, 10, -4 },
            { 77793, 10, -4 },
            { 74161, 10, -4 },
            { -89395, 10, -4 },
            { 7005, 10, -4 },
            { -124, 10, -2 },
            { -1979, 10, -4 },
            { -2415, 10, -4 },
            { -12731, 10, -4 },
            { -15725, 10, -4 },
            { -261, 10, -2 },
            { -25411, 10, -4 },
            { -15232, 10, -4 },
            { -35479, 10, -4 },
            { -43164, 10, -4 },
            { 5697, 10, -4 },
            { -49389, 10, -4 },
            { -53174, 10, -4 },
            { 42439, 10, -4 },
            { 55833, 10, -4 },
            { 26121, 10, -4 },
            { 23359, 10, -4 },
            { 46413, 10, -4 },
            { 32884, 10, -4 },
            { 61666, 10, -4 },
            { 63047, 10, -4 },
            { -7111, 10, -3 },
            { 5829, 10, -3 },
            { 42053, 10, -4 },
            { -65036, 10, -4 },
            { -77913, 10, -4 },
            { -79625, 10, -4 },
            { -92173, 10, -4 },
            { -94883, 10, -4 },
            { -91722, 10, -4 },
            { -7972, 10, -3 },
            { 8003, 10, -3 },
            { 70561, 10, -4 },
            { 87137, 10, -4 },
            { 78769, 10, -4 },
            { 81936, 10, -4 },
            { 69569, 10, -4 },
            { -94135, 10, -4 },
            { -81402, 10, -4 },
            { -96889, 10, -4 }
          },
          y {
            { -44106, 10, -4 },
            { 9936, 10, -4 },
            { -13935, 10, -4 },
            { 169, 10, -2 },
            { 38746, 10, -4 },
            { -3059, 10, -4 },
            { 735, 10, -4 },
            { -19821, 10, -4 },
            { -9633, 10, -4 },
            { 13311, 10, -4 },
            { -11217, 10, -4 },
            { -12644, 10, -4 },
            { -10669, 10, -4 },
            { -486, 10, -4 },
            { -2385, 10, -4 },
            { 6396, 10, -4 },
            { 1016, 10, -4 },
            { 1485, 10, -4 },
            { -8487, 10, -4 },
            { 8012, 10, -4 },
            { -10968, 10, -4 },
            { 3147, 10, -4 },
            { -2565, 10, -3 },
            { -29337, 10, -4 },
            { 14112, 10, -4 },
            { -37809, 10, -4 },
            { -34335, 10, -4 },
            { 3023, 10, -4 },
            { -15956, 10, -4 },
            { 4101, 10, -4 },
            { -8961, 10, -4 },
            { 25933, 10, -4 },
            { 16034, 10, -4 },
            { 26961, 10, -4 },
            { 23226, 10, -4 },
            { 26389, 10, -4 },
            { -2624, 10, -3 },
            { 5219, 10, -4 },
            { 40528, 10, -4 },
            { 40489, 10, -4 },
            { -20014, 10, -4 },
            { -2272, 10, -3 },
            { -11769, 10, -4 },
            { -8256, 10, -4 },
            { -20606, 10, -4 },
            { 9727, 10, -4 },
            { -1374, 10, -4 },
            { -4602, 10, -4 },
            { 7682, 10, -4 },
            { 16236, 10, -4 },
            { 8188, 10, -4 },
            { 9201, 10, -4 },
            { 173, 10, -2 },
            { -16495, 10, -4 },
            { -3578, 10, -3 },
            { -24143, 10, -4 },
            { -17788, 10, -4 },
            { -31738, 10, -4 },
            { -28274, 10, -4 },
            { -39612, 10, -4 },
            { -45666, 10, -4 },
            { -31769, 10, -4 },
            { -25308, 10, -4 },
            { -4632, 10, -4 },
            { 34597, 10, -4 },
            { 30146, 10, -4 },
            { 24295, 10, -4 },
            { 25095, 10, -4 },
            { 19147, 10, -4 },
            { -28705, 10, -4 },
            { -25262, 10, -4 },
            { -34453, 10, -4 },
            { -3063, 10, -4 },
            { 2432, 10, -4 },
            { 7704, 10, -4 },
            { 50345, 10, -4 },
            { 32866, 10, -4 },
            { 40196, 10, -4 },
            { 41868, 10, -4 },
            { 47897, 10, -4 },
            { 42493, 10, -4 }
          },
          z {
            { -1933, 10, -3 },
            { -18774, 10, -4 },
            { -11784, 10, -4 },
            { -15401, 10, -4 },
            { -1037, 10, -4 },
            { 20702, 10, -4 },
            { 20915, 10, -4 },
            { -7041, 10, -4 },
            { 7008, 10, -4 },
            { 13816, 10, -4 },
            { 21744, 10, -4 },
            { 9138, 10, -4 },
            { 34174, 10, -4 },
            { 32768, 10, -4 },
            { 8611, 10, -4 },
            { 19799, 10, -4 },
            { 11379, 10, -4 },
            { 13587, 10, -4 },
            { -19, 10, -4 },
            { 7, 10, -3 },
            { 14882, 10, -4 },
            { -613, 10, -4 },
            { -17386, 10, -4 },
            { -178, 10, -4 },
            { 6692, 10, -4 },
            { -10458, 10, -4 },
            { -26744, 10, -4 },
            { -7738, 10, -4 },
            { 7076, 10, -4 },
            { -8026, 10, -4 },
            { -4235, 10, -4 },
            { 6341, 10, -4 },
            { -82, 10, -2 },
            { -1007, 10, -4 },
            { -1672, 10, -3 },
            { -27287, 10, -4 },
            { -7517, 10, -4 },
            { -22488, 10, -4 },
            { 9095, 10, -4 },
            { -25814, 10, -4 },
            { 22782, 10, -4 },
            { 8983, 10, -4 },
            { 43, 10, -4 },
            { 43057, 10, -4 },
            { 35882, 10, -4 },
            { 32708, 10, -4 },
            { 41665, 10, -4 },
            { -286, 10, -4 },
            { 7245, 10, -4 },
            { 16258, 10, -4 },
            { 29744, 10, -4 },
            { 25605, 10, -4 },
            { -2712, 10, -4 },
            { 23699, 10, -4 },
            { 6261, 10, -4 },
            { 6159, 10, -4 },
            { -23186, 10, -4 },
            { -12541, 10, -4 },
            { -32639, 10, -4 },
            { -33755, 10, -4 },
            { -5405, 10, -4 },
            { -16257, 10, -4 },
            { 10406, 10, -4 },
            { -13541, 10, -4 },
            { 11906, 10, -4 },
            { -17567, 10, -4 },
            { -6728, 10, -4 },
            { -37274, 10, -4 },
            { -26608, 10, -4 },
            { -14662, 10, -4 },
            { 2298, 10, -4 },
            { -7842, 10, -4 },
            { -15675, 10, -4 },
            { -30229, 10, -4 },
            { -27629, 10, -4 },
            { 7699, 10, -4 },
            { 8291, 10, -4 },
            { 19026, 10, -4 },
            { -16043, 10, -4 },
            { -26836, 10, -4 },
            { -33535, 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 "041992480000000A"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1550071, 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 { 71089, 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 {
                "10622 236 17416132676390089122",
                "10677351 27 16845859009877371391",
                "11135926 11 18058471922740205618",
                "11456790 92 7853578985305126076",
                "11475781 23 17676488332696173395",
                "11973864 48 18264224667660401715",
                "13627175 4 15697996349827225415",
                "15183329 4 17846786225772281387",
                "15684393 108 18060138765272537911",
                "1577012 14 17845947246807706259",
                "17134984 74 17775005717164965978",
                "19304671 126 18261949640262262365",
                "21033648 29 16588030087146303697",
                "23522609 53 17129896930589907305",
                "24771293 8 17313098666396758333",
                "3103668 31 17411057653392911806",
                "3178227 256 8790610261228590904",
                "3918712 181 18040702672021525529",
                "44880568 143 18260546702491148973",
                "4756326 101 18336814408082942064",
                "5470011 282 18343582958771275327",
                "5937810 71 18407759232182297057",
                "6058803 2 17128773144286976584"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 76893, 10, -2 },
                { 2972, 10, -2 },
                { 479, 10, -2 },
                { 307, 10, -2 },
                { 3928, 10, -2 },
                { 91, 10, -2 },
                { -53, 10, -2 },
                { 1661, 10, -2 },
                { 2272, 10, -2 },
                { -585, 10, -2 },
                { 364, 10, -2 },
                { 254, 10, -2 },
                { -36, 10, -2 },
                { 797, 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 { 1635117, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 4272, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2012.05.21"
          },
          value fval { 12, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.05.21"
          },
          value ivec {
            10,
            33,
            24,
            50,
            46,
            58,
            23,
            48,
            12,
            66,
            47,
            39,
            36,
            56,
            52,
            28,
            65,
            41,
            60,
            42,
            31,
            38,
            43,
            20,
            4,
            55,
            45,
            51,
            16,
            34,
            61,
            29,
            53,
            7,
            64,
            19,
            22,
            49,
            1,
            32,
            25,
            30,
            37,
            35,
            59,
            13,
            27,
            17,
            63,
            8,
            9,
            15,
            57,
            21,
            40,
            6,
            2,
            26,
            18,
            67,
            11,
            5,
            62,
            14,
            54,
            3,
            44
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "41",
        "1 -0.56",
        "10 -0.62",
        "11 0.37",
        "14 0.27",
        "15 0.27",
        "16 0.41",
        "17 -0.14",
        "18 0.72",
        "19 0.41",
        "2 -0.36",
        "20 -0.15",
        "21 -0.15",
        "23 0.37",
        "24 0.37",
        "25 0.31",
        "26 0.28",
        "27 0.28",
        "28 0.08",
        "29 -0.15",
        "3 -0.36",
        "30 -0.15",
        "31 0.08",
        "32 -0.15",
        "33 0.08",
        "34 0.08",
        "35 0.28",
        "37 0.28",
        "38 0.28",
        "39 0.28",
        "4 -0.36",
        "5 -0.36",
        "52 0.4",
        "53 0.15",
        "54 0.15",
        "6 -0.81",
        "63 0.15",
        "64 0.15",
        "65 0.15",
        "7 -0.87",
        "8 -0.84",
        "9 -0.62"
      }
    },
    {
      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 { 134, 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 1 acceptor",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 40 hydrophobe",
        "1 5 acceptor",
        "1 6 cation",
        "1 7 donor",
        "4 7 9 10 18 cation",
        "6 1 8 23 24 26 27 rings",
        "6 17 20 21 28 29 31 rings",
        "6 22 25 30 32 33 34 rings",
        "6 6 11 12 13 14 15 rings",
        "6 9 10 18 19 22 25 rings"
      }
    }
  },
  count {
    heavy-atom 40,
    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
  }
}