/data/set2/dhfr00014.sdf

 11-319947
 2  Cerius2 12180216023D 1   1.00000                          
 3 Structure written by MMmdl.
 4 32 33  0  0  0  0  0  0  0  0999 V2000
 5   -3.5373   -0.3767    1.1921 N   0  0  0  0  0  0
 6   -3.5010   -1.6681    0.8705 C   0  0  0  0  0  0
 7   -2.4098   -2.3217    0.4733 N   0  0  0  0  0  0
 8   -1.2557   -1.6196    0.3890 C   0  0  0  0  0  0
 9   -1.1799   -0.2635    0.7018 C   0  0  0  0  0  0
10   -2.3846    0.3054    1.1181 C   0  0  0  0  0  0
11    0.0597    0.5195    0.6047 C   0  0  0  0  0  0
12    1.0179    0.4793    1.6323 C   0  0  0  0  0  0
13    2.2073    1.2196    1.5556 C   0  0  0  0  0  0
14    2.4179    2.0417    0.4352 C   0  0  0  0  0  0
15    1.4732    2.0980   -0.5912 C   0  0  0  0  0  0
16    0.3031    1.3408   -0.5058 C   0  0  0  0  0  0
17   -4.6634   -2.3752    0.9494 N   0  0  0  0  0  0
18   -2.4910    1.6523    1.4280 N   0  0  0  0  0  0
19    3.8387    3.0138    0.2872 Cl  0  0  0  0  0  0
20    0.0292   -2.3698   -1.6326 C   0  0  0  0  0  0
21   -0.0741   -2.4125   -0.1155 C   0  0  0  0  0  0
22    3.1114    1.1404    2.6320 N   0  0  0  0  0  0
23    4.0831    0.3998    2.3803 N   0  3  0  0  0  0
24    4.9672   -0.2855    2.1583 N   0  5  0  0  0  0
25    0.8391   -0.1375    2.5125 H   0  0  0  0  0  0
26    1.6371    2.7348   -1.4574 H   0  0  0  0  0  0
27   -0.4295    1.4025   -1.3103 H   0  0  0  0  0  0
28   -4.6413   -3.3466    0.6956 H   0  0  0  0  0  0
29   -5.4941   -1.8880    1.2336 H   0  0  0  0  0  0
30   -1.7166    2.1048    1.8908 H   0  0  0  0  0  0
31   -3.4270    1.9236    1.7022 H   0  0  0  0  0  0
32    0.8763   -2.9751   -1.9706 H   0  0  0  0  0  0
33    0.1768   -1.3488   -1.9977 H   0  0  0  0  0  0
34   -0.8781   -2.7649   -2.1023 H   0  0  0  0  0  0
35   -0.1909   -3.4564    0.2023 H   0  0  0  0  0  0
36    0.8605   -2.0696    0.3392 H   0  0  0  0  0  0
37  1  2  2  0  0  0
38  1  6  1  0  0  0
39  2  3  1  0  0  0
40  2 13  1  0  0  0
41  3  4  2  0  0  0
42  4  5  1  0  0  0
43  4 17  1  0  0  0
44  5  6  2  0  0  0
45  5  7  1  0  0  0
46  6 14  1  0  0  0
47  7  8  2  0  0  0
48  7 12  1  0  0  0
49  8  9  1  0  0  0
50  8 21  1  0  0  0
51  9 10  2  0  0  0
52  9 18  1  0  0  0
53 10 11  1  0  0  0
54 10 15  1  0  0  0
55 11 12  2  0  0  0
56 11 22  1  0  0  0
57 12 23  1  0  0  0
58 13 24  1  0  0  0
59 13 25  1  0  0  0
60 14 26  1  0  0  0
61 14 27  1  0  0  0
62 16 17  1  0  0  0
63 16 28  1  0  0  0
64 16 29  1  0  0  0
65 16 30  1  0  0  0
66 17 31  1  0  0  0
67 17 32  1  0  0  0
68 18 19  2  0  0  0
69 19 20  2  0  0  0
70M  CHG  2  19   1  20  -1
71M  END
72>  <Name>
731-319947
74>  <Family>
75A
76>  <PC_uM>
771.330000
78>  <TG_uM>
790.690000
80>  <RL_uM>
810.330000
82>  <set>
832
84$$$$