1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
|
Gaussian cube format generated by RDKit
*************************
2 0 0 0
5 1.88973 0 0
5 0 1.88973 0
5 0 0 1.88973
17 17 1.2903 0 0
1 1 -1.2903 0 0
0 2.5 5 7.5 10
0.5 3 5.5 8 10.5
1 3.5 6 8.5 11
1.5 4 6.5 9 11.5
2 4.5 7 9.5 12
0.1 2.6 5.1 7.6 10.1
0.6 3.1 5.6 8.1 10.6
1.1 3.6 6.1 8.6 11.1
1.6 4.1 6.6 9.1 11.6
2.1 4.6 7.1 9.6 12.1
0.2 2.7 5.2 7.7 10.2
0.7 3.2 5.7 8.2 10.7
1.2 3.7 6.2 8.7 11.2
1.7 4.2 6.7 9.2 11.7
2.2 4.7 7.2 9.7 12.2
0.3 2.8 5.3 7.8 10.3
0.8 3.3 5.8 8.3 10.8
1.3 3.8 6.3 8.8 11.3
1.8 4.3 6.8 9.3 11.8
2.3 4.8 7.3 9.8 12.3
0.4 2.9 5.4 7.9 10.4
0.9 3.4 5.9 8.4 10.9
1.4 3.9 6.4 8.9 11.4
1.9 4.4 6.9 9.4 11.9
2.4 4.9 7.4 9.9 12.4
|
