/IDENT        1    1
???
 /NAME         1    1
 
 /HISTORY      2    2
editor.tk   3.00 000 11/23/1998   norbertk   11/27/1998 12:52:25 sun4m-izar
editor.tk   3.00 000 11/23/1998   norbertk   11/27/1998 12:44:31 sun4m-izar
 /MOLECULS     1    1
1 1 33
 /VALENCE      1    1
1
 /ATOMS       33   33
1 6 0 1 4
2 6 0 5 8
3 16 0 9 12
4 7 2 13 15
5 6 0 16 18
6 6 0 19 22
7 6 0 23 25
8 6 0 26 28
9 6 0 29 31
10 6 0 32 34
11 6 0 35 37
12 6 0 38 40
13 8 4 41 41
14 8 4 42 43
15 8 4 44 44
16 8 4 45 45
17 6 0 46 49
18 6 0 50 52
19 8 4 53 53
20 8 4 54 55
21 1 0 56 56
22 1 0 57 57
23 1 0 58 58
24 1 0 59 59
25 1 0 60 60
26 1 0 61 61
27 1 0 62 62
28 1 0 63 63
29 1 0 64 64
30 1 0 65 65
31 1 0 66 66
32 1 0 67 67
33 1 0 68 68
 /BONDS       68   68
1 1 2 1
2 1 6 1
3 1 21 1
4 1 22 1
5 2 1 1
6 2 3 1
7 2 23 1
8 2 24 1
9 3 2 1
10 3 4 1
11 3 15 2
12 3 16 2
13 4 3 1
14 4 5 1
15 4 25 1
16 5 4 1
17 5 6 1
18 5 13 2
19 6 1 1
20 6 5 1
21 6 7 1
22 6 26 1
23 7 6 1
24 7 8 2
25 7 12 1
26 8 7 2
27 8 9 1
28 8 27 1
29 9 8 1
30 9 10 2
31 9 28 1
32 10 9 2
33 10 11 1
34 10 14 1
35 11 10 1
36 11 12 2
37 11 29 1
38 12 7 1
39 12 11 2
40 12 30 1
41 13 5 2
42 14 10 1
43 14 17 1
44 15 3 2
45 16 3 2
46 17 14 1
47 17 18 1
48 17 31 1
49 17 32 1
50 18 17 1
51 18 19 2
52 18 20 1
53 19 18 2
54 20 18 1
55 20 33 1
56 21 1 1
57 22 1 1
58 23 2 1
59 24 2 1
60 25 4 1
61 26 6 1
62 27 8 1
63 28 9 1
64 29 11 1
65 30 12 1
66 31 17 1
67 32 17 1
68 33 20 1
 /BLABEL       3    3
7 8 2048
9 10 2048
11 12 2048
 /2DCOORD     35   35
45
-269.9312 149.9711 102.7063 333.1063
1 66 220.6063
2 104.9711 198.1063
3 104.9711 153.1063
4 66 130.6063
5 27.0289 153.1063
6 27.0289 198.1063
7 -11.9422 220.6063
8 -50.9134 198.1063
9 -89.8845 220.6063
10 -89.8845 265.6063
11 -50.9134 288.1063
12 -11.9423 265.6063
13 -11.9423 130.6063
14 -128.8556 288.1063
15 149.9711 153.1063
16 116.618 109.6396
17 -167.8268 265.6063
18 -206.7979 288.1063
19 -206.7979 333.1063
20 -245.7691 265.6063
21 83.9338 241.9789
22 48.0662 241.9789
23 132.4473 193.2615
24 114.5135 224.3237
25 66 102.7063
26 2.8667 184.1563
27 -50.9134 170.2063
28 -114.0466 206.6563
29 -50.9134 316.0063
30 12.2198 279.5563
31 -185.7605 244.2337
32 -149.893 244.2337
33 -269.9312 251.6563
 /ENSPROP      0    4
E_WEIGHT
gr/mol
Molecular weight of ensemble
F
 /EWEIGHT      1    1
299.297800
 /ENSPROP      0    4
E_INPUTDATE
 
Time stamp for molecule
 
 /INDATE       1    1
Nov 27 10:13:13 1998
 /ENSPROP      0    4
E_CHANGEDATE
 
Change data time stamp for molecule
 
 /INDATE       1    1
Nov 27 12:52:25 1998
 /ATOPROP      0    4
A_NOM_CHARGE
[E]
Nominal atom charge
I
 /ACHARGE     33   33
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
 /ATOPROP      0    4
A_COLOR
 
X color data base format atom color description
S
 /AXCOLOR     33   33
slategrey
slategrey
yellow
deepskyblue
slategrey
slategrey
slategrey
slategrey
slategrey
slategrey
slategrey
slategrey
red
red
red
red
slategrey
slategrey
red
red
paleturquoise1
paleturquoise1
paleturquoise1
paleturquoise1
paleturquoise1
paleturquoise1
paleturquoise1
paleturquoise1
paleturquoise1
paleturquoise1
paleturquoise1
paleturquoise1
paleturquoise1
 /ENDBLOCK     0    0