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/data/set2/dhfr00001.sdf

http://github.com/rajarshi/cdkr
Unknown | 79 lines | 79 code | 0 blank | 0 comment | 0 complexity | 1b3a6fb930b877ebbe586422b8518f54 MD5 | raw file
 11-pyrimethamine
 2  Cerius2 12180216023D 1   1.00000                          
 3 Structure written by MMmdl.
 4 30 31  0  0  0  0  0  0  0  0999 V2000
 5   -2.8357    0.2028    0.4209 N   0  0  0  0  0  0
 6   -2.8255   -1.1104    0.1969 C   0  0  0  0  0  0
 7   -1.7271   -1.8218   -0.0537 N   0  0  0  0  0  0
 8   -0.5417   -1.1654   -0.0884 C   0  0  0  0  0  0
 9   -0.4439    0.2086    0.1358 C   0  0  0  0  0  0
10   -1.6550    0.8467    0.4052 C   0  0  0  0  0  0
11    0.8362    0.9302    0.0951 C   0  0  0  0  0  0
12    1.6327    1.0444    1.2466 C   0  0  0  0  0  0
13    2.8536    1.7244    1.2069 C   0  0  0  0  0  0
14    3.2885    2.2979    0.0146 C   0  0  0  0  0  0
15    2.5126    2.1980   -1.1375 C   0  0  0  0  0  0
16    1.2918    1.5178   -1.0966 C   0  0  0  0  0  0
17   -4.0141   -1.7715    0.2232 N   0  0  0  0  0  0
18   -1.7348    2.2137    0.6034 N   0  0  0  0  0  0
19    4.7918    3.1344   -0.0351 Cl  0  0  0  0  0  0
20    0.4261   -3.4744   -0.6318 C   0  0  0  0  0  0
21    0.6932   -1.9936   -0.3864 C   0  0  0  0  0  0
22    1.3065    0.6014    2.1872 H   0  0  0  0  0  0
23    3.4548    1.8000    2.1100 H   0  0  0  0  0  0
24    2.8462    2.6451   -2.0710 H   0  0  0  0  0  0
25    0.6948    1.4500   -2.0056 H   0  0  0  0  0  0
26   -4.0348   -2.7663    0.0556 H   0  0  0  0  0  0
27   -4.8657   -1.2631    0.4089 H   0  0  0  0  0  0
28   -0.9674    2.6820    1.0738 H   0  0  0  0  0  0
29   -2.6605    2.5780    0.8038 H   0  0  0  0  0  0
30    1.3655   -3.9964   -0.8406 H   0  0  0  0  0  0
31   -0.2391   -3.6219   -1.4893 H   0  0  0  0  0  0
32   -0.0337   -3.9462    0.2432 H   0  0  0  0  0  0
33    1.3880   -1.9081    0.4572 H   0  0  0  0  0  0
34    1.1868   -1.5858   -1.2763 H   0  0  0  0  0  0
35  1  2  2  0  0  0
36  1  6  1  0  0  0
37  2  3  1  0  0  0
38  2 13  1  0  0  0
39  3  4  2  0  0  0
40  4  5  1  0  0  0
41  4 17  1  0  0  0
42  5  6  2  0  0  0
43  5  7  1  0  0  0
44  6 14  1  0  0  0
45  7  8  2  0  0  0
46  7 12  1  0  0  0
47  8  9  1  0  0  0
48  8 18  1  0  0  0
49  9 10  2  0  0  0
50  9 19  1  0  0  0
51 10 11  1  0  0  0
52 10 15  1  0  0  0
53 11 12  2  0  0  0
54 11 20  1  0  0  0
55 12 21  1  0  0  0
56 13 22  1  0  0  0
57 13 23  1  0  0  0
58 14 24  1  0  0  0
59 14 25  1  0  0  0
60 16 17  1  0  0  0
61 16 26  1  0  0  0
62 16 27  1  0  0  0
63 16 28  1  0  0  0
64 17 29  1  0  0  0
65 17 30  1  0  0  0
66M  END
67>  <Name>
681-pyrimethamine
69>  <Family>
70A
71>  <PC_uM>
723.7
73>  <TG_uM>
740.39
75>  <RL_uM>
762.3
77>  <set>
781
79$$$$