/data/set2/dhfr00016.sdf

 11-330463
 2  Cerius2 12180216023D 1   1.00000                          
 3 Structure written by MMmdl.
 4 31 32  0  0  0  0  0  0  0  0999 V2000
 5   -3.0705    0.2108    0.6587 N   0  0  0  0  0  0
 6   -3.1463   -1.0845    0.3580 C   0  0  0  0  0  0
 7   -2.1156   -1.8210   -0.0549 N   0  0  0  0  0  0
 8   -0.9110   -1.2124   -0.1804 C   0  0  0  0  0  0
 9   -0.7244    0.1394    0.1136 C   0  0  0  0  0  0
10   -1.8698    0.8067    0.5503 C   0  0  0  0  0  0
11    0.5753    0.8151   -0.0323 C   0  0  0  0  0  0
12    1.4703    0.9073    1.0485 C   0  0  0  0  0  0
13    2.7025    1.5570    0.8862 C   0  0  0  0  0  0
14    3.0641    2.1166   -0.3334 C   0  0  0  0  0  0
15    2.1830    2.0311   -1.4132 C   0  0  0  0  0  0
16    0.9490    1.3870   -1.2615 C   0  0  0  0  0  0
17   -4.3544   -1.6982    0.4771 N   0  0  0  0  0  0
18   -1.8663    2.1613    0.8309 N   0  0  0  0  0  0
19    4.5753    2.9170   -0.5515 Cl  0  0  0  0  0  0
20   -0.1082   -3.5329   -0.9130 C   0  0  0  0  0  0
21    0.2409   -2.0687   -0.6698 C   0  0  0  0  0  0
22    3.5772    1.6454    1.9589 N   0  3  0  0  0  0
23    4.2616    1.7097    2.8125 N   0  0  0  0  0  0
24    1.2100    0.4765    2.0144 H   0  0  0  0  0  0
25    2.4435    2.4635   -2.3772 H   0  0  0  0  0  0
26    0.2746    1.3364   -2.1167 H   0  0  0  0  0  0
27   -4.4394   -2.6788    0.2552 H   0  0  0  0  0  0
28   -5.1563   -1.1693    0.7859 H   0  0  0  0  0  0
29   -1.0407    2.5747    1.2493 H   0  0  0  0  0  0
30   -2.7516    2.5464    1.1446 H   0  0  0  0  0  0
31    0.7761   -4.0779   -1.2586 H   0  0  0  0  0  0
32   -0.8862   -3.6350   -1.6771 H   0  0  0  0  0  0
33   -0.4638   -4.0143    0.0042 H   0  0  0  0  0  0
34    1.0490   -2.0311    0.0703 H   0  0  0  0  0  0
35    0.6198   -1.6476   -1.6083 H   0  0  0  0  0  0
36  1  2  2  0  0  0
37  1  6  1  0  0  0
38  2  3  1  0  0  0
39  2 13  1  0  0  0
40  3  4  2  0  0  0
41  4  5  1  0  0  0
42  4 17  1  0  0  0
43  5  6  2  0  0  0
44  5  7  1  0  0  0
45  6 14  1  0  0  0
46  7  8  2  0  0  0
47  7 12  1  0  0  0
48  8  9  1  0  0  0
49  8 20  1  0  0  0
50  9 10  2  0  0  0
51  9 18  1  0  0  0
52 10 11  1  0  0  0
53 10 15  1  0  0  0
54 11 12  2  0  0  0
55 11 21  1  0  0  0
56 12 22  1  0  0  0
57 13 23  1  0  0  0
58 13 24  1  0  0  0
59 14 25  1  0  0  0
60 14 26  1  0  0  0
61 16 17  1  0  0  0
62 16 27  1  0  0  0
63 16 28  1  0  0  0
64 16 29  1  0  0  0
65 17 30  1  0  0  0
66 17 31  1  0  0  0
67 18 19  3  0  0  0
68M  CHG  1  18   1
69M  END
70>  <Name>
711-330463
72>  <Family>
73A
74>  <PC_uM>
750.190000
76>  <TG_uM>
770.023000
78>  <RL_uM>
790.032000
80>  <set>
811
82$$$$