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
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
|
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) (0.735596, -0.139628, -0.302771, -0.589688) (3.757985) (1.535500, 1.957500, -1.644500) (1.000000)
egroup (View Data)
group (cinnamaldehyde)
info opengroup open = True
mol (cinnamaldehyde) def
atom 1 (6) (-1053, 1307, 1375) def
info atom atomtype = sp2
atom 2 (6) (-273, 189, 1071) def
info atom atomtype = sp2
bonda 1
atom 3 (6) (-756, -1094, 1340) def
info atom atomtype = sp2
bonda 2
atom 4 (6) (-2019, -1258, 1913) def
info atom atomtype = sp2
bonda 3
atom 5 (6) (-2799, -140, 2218) def
info atom atomtype = sp2
bonda 4
atom 6 (6) (-2315, 1142, 1949) def
info atom atomtype = sp2
bonda 5 1
atom 7 (1) (-675, 2308, 1166) def
bond1 1
atom 8 (1) (713, 317, 624) def
bond1 2
atom 9 (1) (-148, -1966, 1102) def
bond1 3
atom 10 (6) (-2552, -2672, 2210) def
info atom atomtype = sp2
bond1 4
atom 11 (1) (-3784, -269, 2665) def
bond1 5
atom 12 (1) (-2924, 2015, 2186) def
bond1 6
atom 13 (6) (-1797, -3755, 1915) def
info atom atomtype = sp2
bond2 10
atom 14 (6) (-2330, -5169, 2211) def
info atom atomtype = sp2
bond1 13
atom 15 (8) (-1595, -6223, 1924) def
info atom atomtype = sp2
bond2 14
atom 16 (1) (-3537, -2801, 2657) def
bond1 10
atom 17 (1) (-811, -3626, 1467) def
bond1 13
atom 18 (1) (-3316, -5297, 2659) def
bond1 14
egroup (cinnamaldehyde)
end1
group (Clipboard)
info opengroup open = False
egroup (Clipboard)
end molecular machine part cinnamaldehyde
|
