/IDENT        1    1
???
 /NAME         1    1
C9H8O4
 /HISTORY      1    1
csclient.t  3.366 000 11/19/2009   apache     11/25/2009 04:59:28 x86_64-cactus.
 /MOLECULS     1    1
1 1 21
 /VALENCE      1    1
1
 /ATOMS       21   21
1 6 0 1 3
2 6 0 4 6
3 6 0 7 9
4 6 0 10 12
5 6 0 13 16
6 6 0 17 19
7 6 0 20 22
8 8 4 23 23
9 8 4 24 24
10 8 4 25 26
11 6 0 27 29
12 6 0 30 32
13 8 4 33 34
14 1 0 35 35
15 1 0 36 36
16 1 0 37 37
17 1 0 38 38
18 1 0 39 39
19 1 0 40 40
20 1 0 41 41
21 1 0 42 42
 /BONDS       42   42
1 1 3 2
2 1 6 1
3 1 15 1
4 2 4 2
5 2 7 1
6 2 16 1
7 3 1 2
8 3 4 1
9 3 17 1
10 4 2 2
11 4 3 1
12 4 18 1
13 5 12 1
14 5 19 1
15 5 20 1
16 5 21 1
17 6 1 1
18 6 7 2
19 6 11 1
20 7 2 1
21 7 6 2
22 7 13 1
23 8 11 2
24 9 12 2
25 10 11 1
26 10 14 1
27 11 6 1
28 11 8 2
29 11 10 1
30 12 5 1
31 12 9 2
32 12 13 1
33 13 7 1
34 13 12 1
35 14 10 1
36 15 1 1
37 16 2 1
38 17 3 1
39 18 4 1
40 19 5 1
41 20 5 1
42 21 5 1
 /BLABEL       3    3
6 7 4096
1 3 2048
2 4 4096
 /2DCOORD     23   23
1
1.4631 6.8671 -2.68 2.06
1 6.3301 -0.56
2 4.5981 -1.56
3 6.3301 -1.56
4 5.4641 -2.06
5 2 -0.06
6 5.4641 -0.06
7 4.5981 -0.56
8 4.5981 1.44
9 2.866 -1.56
10 6.3301 1.44
11 5.4641 0.94
12 2.866 -0.56
13 3.7321 -0.06
14 6.3301 2.06
15 6.8671 -0.25
16 4.0611 -1.87
17 6.8671 -1.87
18 5.4641 -2.68
19 2.31 0.4769
20 1.4631 0.25
21 1.69 -0.5969
 /ENSPROP      0    4
E_IS_SEARCH_STRUCTURE
 
 
I
 /IS_SEARC     1    1
0
 /MOLPROP      0    4
M_LABEL
 
Arbitrary molecule label
I
 /MOLLBL       1    1
1
 /ATOPROP      0    4
A_HCOUNT
 
Number of classically bonded hydrogen atoms
I
 /HNEIG       21   21
1
1
1
1
3
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
 /ATOPROP      0    4
A_VALENCE
 
Number of classical bond valences
I
 /ANVALS      21   21
4
4
4
4
4
4
4
2
2
2
4
4
2
1
1
1
1
1
1
1
1
 /ATOPROP      0    4
A_RADICAL
 
Flag for radical center
I
 /ARADICAL    21   21
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_FORMAL_CHARGE
[E]
Nominal atom charge
I
 /ACHARGE     21   21
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_SUBSTITUENT_VECTOR
rad
Angle of the mid of the largest gap in the 2D layout of the substituent sphere
R
 /SUBSTITU    21   21
0.523599
-2.617994
-0.523599
-1.570796
2.617994
2.094395
3.141593
2.617994
4.712389
-0.523599
2.094395
4.188790
1.570796
1.570796
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
 /ATOPROP      0    4
A_ARORING_COUNT
 
Number of aromatic rings the atom is member of
I
 /AROATOM     21   21
1
1
1
1
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
 /ATOPROP      0    4
A_SPIRO
 
Number of spiro ring joins atom is participating in ESSSR ring set
I
 /ASPIRO      21   21
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_ISAROMATIC
 
Flag whether atom is member of aromatic ring or not
I
 /AROATOM     21   21
1
1
1
1
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
 /ATOPROP      0    4
A_HYDROGEN_BONDING
 
Classification of H-Bonding Donor/Acceptor Potential
I
 /HYDROGEN    21   21
0
0
0
0
0
0
0
3
3
3
0
0
3
1
0
0
0
0
0
0
0
 /ATOPROP      0    4
A_RING_BOND_COUNT
 
Number of ring bonds atom is part of
I
 /RING_BON    21   21
2
2
2
2
0
2
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
 /ATOPROP      0    4
A_GEOMETRY
 
Identifier for the geometry of an atom (terminal, tetrahedral, etc.)
I
 /GEOMETRY    21   21
3
3
3
3
4
3
3
3
3
3
3
3
3
1
1
1
1
1
1
1
1
 /ATOPROP      0    4
A_VERTEX_DEGREE
 
Number of neighbors which are real atoms and are connected by vb/complex bonds
I
 /VERTEX_D    21   21
3
3
3
3
4
3
3
1
1
2
3
3
2
1
1
1
1
1
1
1
1
 /ATOPROP      0    4
A_BRIDGEHEAD
 
Flag indicating atom is bridgehead
I
 /BRIDGEHE    21   21
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
 /BONPROP      0    4
B_ARORING_COUNT
 
Number of aromatic rings the bond is member of
I
 /AROBOND     42   42
1
1
0
1
1
0
1
1
0
1
1
0
0
0
0
0
1
1
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
 /BONPROP      0    4
B_ISAROMATIC
 
Flag whether bond is aromatic or not
I
 /AROBOND     42   42
1
1
0
1
1
0
1
1
0
1
1
0
0
0
0
0
1
1
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
 /ENDBLOCK     0    0