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/data/set2/dhfr00028.sdf

http://github.com/rajarshi/cdkr
Unknown | 92 lines | 92 code | 0 blank | 0 comment | 0 complexity | 147b9b4b8b5e08e48276970a3819eee7 MD5 | raw file
 12-11g
 2  Cerius2 12180216023D 1   1.00000                          
 3 Structure written by MMmdl.
 4 36 38  0  0  0  0  0  0  0  0999 V2000
 5   -3.9035    0.1250   -0.6221 N   0  0  0  0  0  0
 6   -4.1192   -1.1100   -0.1716 C   0  0  0  0  0  0
 7   -3.2376   -1.8171    0.5344 N   0  0  0  0  0  0
 8   -2.0447   -1.2397    0.8188 C   0  0  0  0  0  0
 9   -1.7184    0.0474    0.3890 C   0  0  0  0  0  0
10   -2.7104    0.6857   -0.3563 C   0  0  0  0  0  0
11   -0.4287    0.6843    0.6950 C   0  0  0  0  0  0
12    0.6958    0.4652   -0.1203 C   0  0  0  0  0  0
13    1.9553    1.0486    0.1613 C   0  0  0  0  0  0
14    2.0608    1.9011    1.2710 C   0  0  0  0  0  0
15    0.9390    2.1201    2.0864 C   0  0  0  0  0  0
16   -0.2881    1.5168    1.8071 C   0  0  0  0  0  0
17   -5.3183   -1.6900   -0.4474 N   0  0  0  0  0  0
18   -2.5611    1.9821   -0.8158 N   0  0  0  0  0  0
19    3.4515    2.8339    1.7004 Cl  0  0  0  0  0  0
20   -1.5817   -3.4221    2.0780 C   0  0  0  0  0  0
21   -1.0628   -2.0593    1.6333 C   0  0  0  0  0  0
22    3.0312    0.7177   -0.7123 N   0  0  0  0  0  0
23    4.3940    0.8425   -0.5685 C   0  0  0  0  0  0
24    4.9346    0.3667   -1.7371 C   0  0  0  0  0  0
25    3.9382   -0.0626   -2.5551 N   0  0  0  0  0  0
26    2.7880    0.1235   -1.9240 N   0  0  0  0  0  0
27    0.5760   -0.1976   -0.9788 H   0  0  0  0  0  0
28    1.0065    2.7842    2.9473 H   0  0  0  0  0  0
29   -1.1368    1.7152    2.4606 H   0  0  0  0  0  0
30   -5.5074   -2.6245   -0.1172 H   0  0  0  0  0  0
31   -6.0094   -1.1826   -0.9794 H   0  0  0  0  0  0
32   -1.6398    2.2930   -1.1050 H   0  0  0  0  0  0
33   -3.3371    2.3505   -1.3561 H   0  0  0  0  0  0
34   -0.8161   -3.9439    2.6612 H   0  0  0  0  0  0
35   -1.8363   -4.0510    1.2183 H   0  0  0  0  0  0
36   -2.4739   -3.3225    2.7054 H   0  0  0  0  0  0
37   -0.7865   -1.4930    2.5305 H   0  0  0  0  0  0
38   -0.1558   -2.2169    1.0381 H   0  0  0  0  0  0
39    4.8757    1.2050    0.3224 H   0  0  0  0  0  0
40    5.9781    0.2972   -2.0136 H   0  0  0  0  0  0
41  1  2  2  0  0  0
42  1  6  1  0  0  0
43  2  3  1  0  0  0
44  2 13  1  0  0  0
45  3  4  2  0  0  0
46  4  5  1  0  0  0
47  4 17  1  0  0  0
48  5  6  2  0  0  0
49  5  7  1  0  0  0
50  6 14  1  0  0  0
51  7  8  2  0  0  0
52  7 12  1  0  0  0
53  8  9  1  0  0  0
54  8 23  1  0  0  0
55  9 10  2  0  0  0
56  9 18  1  0  0  0
57 10 11  1  0  0  0
58 10 15  1  0  0  0
59 11 12  2  0  0  0
60 11 24  1  0  0  0
61 12 25  1  0  0  0
62 13 26  1  0  0  0
63 13 27  1  0  0  0
64 14 28  1  0  0  0
65 14 29  1  0  0  0
66 16 17  1  0  0  0
67 16 30  1  0  0  0
68 16 31  1  0  0  0
69 16 32  1  0  0  0
70 17 33  1  0  0  0
71 17 34  1  0  0  0
72 18 19  1  0  0  0
73 18 22  1  0  0  0
74 19 20  2  0  0  0
75 19 35  1  0  0  0
76 20 21  1  0  0  0
77 20 36  1  0  0  0
78 21 22  2  0  0  0
79M  END
80>  <Name>
812-11g
82>  <Family>
83A
84>  <PC_uM>
8524.800000
86>  <TG_uM>
870.280000
88>  <RL_uM>
890.380000
90>  <set>
911
92$$$$