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
|
CHEMBL506259
RDKit 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 7 6 0 0 0
M V30 BEGIN ATOM
M V30 1 O 0.402012650000000 -0.132994360000000 1.000000170000000 0
M V30 2 C 0.876222600000000 0.997390900000000 1.000000030000000 0
M V30 3 O 0.366137990000000 2.110718500000000 0.999999820000000 0 CHG=-1
M V30 4 C 2.486961570000000 1.004799350000000 0.999999990000000 0
M V30 5 F 3.033118410000000 2.237399550000000 1.000000100000000 0
M V30 6 F 3.007723370000000 0.373992940000000 2.077133250000000 0
M V30 7 F 3.007723400000000 0.373993120000000 -0.077133360000000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 1 2
M V30 2 1 2 3
M V30 3 1 2 4
M V30 4 1 4 5
M V30 5 1 4 6
M V30 6 1 4 7
M V30 END BOND
M V30 END CTAB
M END
|
