/data/set2/dhfr00036.sdf

 13-8
 2  Cerius2 12180216023D 1   1.00000                          
 3 Structure written by MMmdl.
 4 32 33  0  0  0  0  0  0  0  0999 V2000
 5   -3.0765    0.1894    0.7507 N   0  0  0  0  0  0
 6   -3.1774   -1.0994    0.4291 C   0  0  0  0  0  0
 7   -2.1740   -1.8358   -0.0470 N   0  0  0  0  0  0
 8   -0.9726   -1.2330   -0.2210 C   0  0  0  0  0  0
 9   -0.7619    0.1115    0.0882 C   0  0  0  0  0  0
10   -1.8777    0.7785    0.5952 C   0  0  0  0  0  0
11    0.5345    0.7781   -0.1056 C   0  0  0  0  0  0
12    1.5021    0.7798    0.9100 C   0  0  0  0  0  0
13    2.7304    1.4218    0.6963 C   0  0  0  0  0  0
14    3.0301    2.0603   -0.5054 C   0  0  0  0  0  0
15    2.0670    2.0606   -1.5155 C   0  0  0  0  0  0
16    0.8323    1.4283   -1.3163 C   0  0  0  0  0  0
17   -4.3834   -1.7062    0.5946 N   0  0  0  0  0  0
18   -1.8467    2.1262    0.9060 N   0  0  0  0  0  0
19    4.5410    2.8338   -0.8225 Cl  0  0  0  0  0  0
20   -0.2335   -3.5330   -1.0743 C   0  0  0  0  0  0
21    0.1500   -2.0878   -0.7766 C   0  0  0  0  0  0
22    3.6950    1.4011    1.7685 N   0  3  0  0  0  0
23    3.8667    2.4514    2.4122 O   0  0  0  0  0  0
24    4.2739    0.3241    1.9978 O   0  5  0  0  0  0
25    1.3016    0.2879    1.8605 H   0  0  0  0  0  0
26    2.2640    2.5488   -2.4680 H   0  0  0  0  0  0
27    0.0980    1.4466   -2.1221 H   0  0  0  0  0  0
28   -4.4873   -2.6814    0.3569 H   0  0  0  0  0  0
29   -5.1652   -1.1775    0.9515 H   0  0  0  0  0  0
30   -0.9946    2.5204    1.2893 H   0  0  0  0  0  0
31   -2.7100    2.5123    1.2745 H   0  0  0  0  0  0
32    0.6299   -4.0772   -1.4705 H   0  0  0  0  0  0
33   -1.0357   -3.5866   -1.8181 H   0  0  0  0  0  0
34   -0.5708   -4.0495   -0.1694 H   0  0  0  0  0  0
35    0.9768   -2.0965   -0.0567 H   0  0  0  0  0  0
36    0.5133   -1.6341   -1.7061 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 18 20  1  0  0  0
70M  CHG  2  18   1  20  -1
71M  END
72>  <Name>
733-8
74>  <Family>
75A
76>  <PC_uM>
770.850000
78>  <TG_uM>
790.013000
80>  <RL_uM>
810.015000
82>  <set>
830
84$$$$