PageRenderTime 82ms CodeModel.GetById 40ms app.highlight 1ms RepoModel.GetById 39ms app.codeStats 0ms

/data/dan007.sdf

http://github.com/rajarshi/cdkr
Unknown | 104 lines | 103 code | 1 blank | 0 comment | 0 complexity | 5ddd0bf16c571662673e53e01149ef64 MD5 | raw file
  1dan007.sdf
  2  -ISIS-            3D
  3
  4 48 50  0  0  0  0  0  0  0  0  1 V2000
  5    0.5928   -1.6725    4.8739 N   0  0  0  0  0
  6    0.1538   -1.4813    3.6128 C   0  0  0  0  0
  7    0.6933   -2.1321    2.6759 N   0  0  0  0  0
  8    0.3391   -2.0081    1.4694 C   0  0  0  0  0
  9   -0.6936   -1.1139    1.1402 C   0  0  0  0  0
 10   -1.2262   -0.4422    2.2517 C   0  0  0  0  0
 11   -0.7805   -0.6575    3.4131 N   0  0  0  0  0
 12    1.0048   -2.7646    0.5758 N   0  0  0  0  0
 13   -1.2326   -0.8271   -0.1293 C   0  0  0  0  0
 14   -2.2645    0.1297   -0.1715 C   0  0  0  0  0
 15   -2.6631    0.6838    1.0495 C   0  0  0  0  0
 16   -2.1610    0.4001    2.1695 N   0  0  0  0  0
 17   -0.7305   -1.5000   -1.3853 C   0  0  0  0  0
 18   -2.9593    0.5973   -1.4340 C   0  0  0  0  0
 19   -2.3030    1.7121   -2.1158 N   0  0  0  0  0
 20   -1.0066    1.9861   -1.8417 C   0  0  0  0  0
 21   -0.0132    1.4297   -2.6490 C   0  0  0  0  0
 22    1.3472    1.6604   -2.4242 C   0  0  0  0  0
 23    1.6530    2.4332   -1.2971 C   0  0  0  0  0
 24    0.6591    3.0142   -0.5067 C   0  0  0  0  0
 25   -0.7046    2.8459   -0.7782 C   0  0  0  0  0
 26   -2.9530    2.5246   -3.1338 C   0  0  0  0  0
 27   -1.7254    3.3667   -0.0301 O   0  0  0  0  0
 28    2.2610    1.0505   -3.2399 O   0  0  0  0  0
 29   -1.4316    3.9125    1.2323 C   0  0  0  0  0
 30    3.6014    0.9827   -2.8200 C   0  0  0  0  0
 31    1.3440   -2.3534    4.9652 H   0  0  0  0  0
 32    0.1206   -1.1136    5.5820 H   0  0  0  0  0
 33    1.7270   -3.3590    0.9792 H   0  0  0  0  0
 34    0.7246   -2.6571   -0.3920 H   0  0  0  0  0
 35   -3.4665    1.4364    1.0915 H   0  0  0  0  0
 36   -0.8913   -2.5999   -1.3247 H   0  0  0  0  0
 37   -1.2421   -1.1791   -2.3158 H   0  0  0  0  0
 38    0.3475   -1.2722   -1.5446 H   0  0  0  0  0
 39   -3.9914    0.9268   -1.1727 H   0  0  0  0  0
 40   -3.1128   -0.2350   -2.1557 H   0  0  0  0  0
 41   -0.3027    0.7800   -3.4922 H   0  0  0  0  0
 42    2.6994    2.6125   -1.0037 H   0  0  0  0  0
 43    0.9901    3.6143    0.3555 H   0  0  0  0  0
 44   -2.4038    2.4495   -4.1001 H   0  0  0  0  0
 45   -3.9968    2.1770   -3.3046 H   0  0  0  0  0
 46   -2.9882    3.5897   -2.8102 H   0  0  0  0  0
 47   -2.4078    4.1692    1.7009 H   0  0  0  0  0
 48   -0.9163    3.1514    1.8630 H   0  0  0  0  0
 49   -0.8356    4.8454    1.1084 H   0  0  0  0  0
 50    4.1472    0.3918   -3.5892 H   0  0  0  0  0
 51    4.0376    2.0070   -2.7822 H   0  0  0  0  0
 52    3.6614    0.4515   -1.8419 H   0  0  0  0  0
 53  1  2  1  0  0  0
 54  1 27  1  0  0  0
 55  1 28  1  0  0  0
 56  2  3  4  0  0  0
 57  2  7  4  0  0  0
 58  3  4  4  0  0  0
 59  4  5  4  0  0  0
 60  4  8  1  0  0  0
 61  5  6  4  0  0  0
 62  5  9  4  0  0  0
 63  6  7  4  0  0  0
 64  6 12  4  0  0  0
 65  8 29  1  0  0  0
 66  8 30  1  0  0  0
 67  9 10  4  0  0  0
 68  9 13  1  0  0  0
 69 10 11  4  0  0  0
 70 10 14  1  0  0  0
 71 11 12  4  0  0  0
 72 11 31  1  0  0  0
 73 13 32  1  0  0  0
 74 13 33  1  0  0  0
 75 13 34  1  0  0  0
 76 14 15  1  0  0  0
 77 14 35  1  0  0  0
 78 14 36  1  0  0  0
 79 15 16  1  0  0  0
 80 15 22  1  0  0  0
 81 16 17  4  0  0  0
 82 16 21  4  0  0  0
 83 17 18  4  0  0  0
 84 17 37  1  0  0  0
 85 18 19  4  0  0  0
 86 18 24  1  0  0  0
 87 19 20  4  0  0  0
 88 19 38  1  0  0  0
 89 20 21  4  0  0  0
 90 20 39  1  0  0  0
 91 21 23  1  0  0  0
 92 22 40  1  0  0  0
 93 22 41  1  0  0  0
 94 22 42  1  0  0  0
 95 23 25  1  0  0  0
 96 24 26  1  0  0  0
 97 25 43  1  0  0  0
 98 25 44  1  0  0  0
 99 25 45  1  0  0  0
100 26 46  1  0  0  0
101 26 47  1  0  0  0
102 26 48  1  0  0  0
103M  END
104$$$$