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
39
40
41
42
43
|
mmpformat 050502 required; 050706 preferred
kelvin 300
group (View Data)
info opengroup open = True
csys (HomeView) (1.000000, 0.000000, 0.000000, 0.000000) (10.000000) (0.000000, 0.000000, 0.000000) (1.000000)
csys (LastView) (0.676988, -0.027849, -0.726963, -0.111521) (4.050624) (0.074000, 0.270500, -0.273000) (1.000000)
egroup (View Data)
group (butanal)
info opengroup open = True
mol (butanal) def
atom 1 (6) (214, -890, 658) def
atom 2 (6) (265, -872, 2207) def
bond1 1
atom 3 (1) (908, -51, 2562) def
bond1 2
atom 4 (1) (672, -1824, 2584) def
bond1 2
atom 5 (1) (-746, -734, 2623) def
bond1 2
atom 6 (1) (1232, -1045, 262) def
bond1 1
atom 7 (6) (-356, 438, 95) def
bond1 1
atom 8 (1) (-417, -1731, 326) def
bond1 1
atom 9 (1) (268, 1283, 430) def
bond1 7
atom 10 (1) (-1380, 596, 468) def
bond1 7
atom 11 (6) (-396, 395, -1412) def
info atom atomtype = sp2
bond1 7
atom 12 (8) (264, 1177, -2077) def
info atom atomtype = sp2
bond2 11
atom 13 (1) (-1016, -339, -1925) def
bond1 11
egroup (butanal)
end1
group (Clipboard)
info opengroup open = False
egroup (Clipboard)
end molecular machine part butanal
|
