User 3875ae43a1
09-10-2010 07:58:44
Hi,
This is my marvin:
I have a group molecule structures in a SDFfiles! this is one of them:
91-08-7
Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
19 19 1 V2000
1.2094 -0.1551 -0.0022 C 0 0 0
-0.0001 -0.8598 -0.0013 C 0 0 0
1.1979 1.3183 -0.0020 C 0 0 0
2.3609 -0.8109 0.0024 N 0 0 0
-1.2094 -0.1551 -0.0003 C 0 0 0
-0.0001 -2.3668 -0.0020 C 0 0 0
-0.0002 2.0035 -0.0010 C 0 0 0
3.4398 -0.1795 0.0016 C 0 0 0
-1.1978 1.3185 -0.0002 C 0 0 0
-2.3609 -0.8109 0.0001 N 0 0 0
4.4823 0.4306 0.0009 O 0 0 0
-3.4397 -0.1795 0.0009 C 0 0 0
-4.4823 0.4307 0.0018 O 0 0 0
2.0909 1.8410 0.0000 H 0 0 0
-1.0348 -2.3668 0.0000 H 0 0 0
-0.0001 -3.4015 0.0000 H 0 0 0
1.0346 -2.3668 0.0000 H 0 0 0
-0.0002 3.0382 0.0000 H 0 0 0
-2.0908 1.8412 0.0000 H 0 0 0
1 2 1 0
1 3 2 0
1 4 1 0
2 5 2 0
2 6 1 0
3 7 1 0
4 8 2 0
5 9 1 0
5 10 1 0
8 11 2 0
10 12 2 0
12 13 2 0
7 9 2 0
3 14 1 0
6 15 1 0
6 16 1 0
6 17 1 0
7 18 1 0
9 19 1 0
M END
> <Ames test categorisation>
mutagen
$$$$
but i can not open it with marvin .Warning:
if i rework the header "
91-08-7
Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.
"
with
" Marvin 09301010362D".
and i can open the molecule with marvin(5.3.0).
Why i can not open original data of the structure ?
if i want to open the group of the original datas,how i can do?
and how standardizing the structure of the group molecules?
thanks a lot~!