Hello, i'm trying to assign 3D coordinates to this SMILES structure OP(=O)(O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OCC(=O)c1c2cc3ccccc3cc2ccc1)n1cnc2c(=O)[nH]c(N)nc12
obabel is unable to resolve the structure
time obabel --gen3D -ismi 3.3_30.smi -omol2 -O 3.3_30.mol2
1 molecule converted
real 6m8.107s
user 6m7.947s
sys 0m0.020s
But the mol2 files looks like...
@<TRIPOS>MOLECULE
*****
65 70 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -nan -nan -nan O.3 1 LIG1 -0.3026
2 P -nan -nan -nan P.3 1 LIG1 0.4724
3 O -nan -nan -nan O.2 1 LIG1 -0.2275
(...)
Any ideas, is this a known bug?
Best regards.
3.3_30.smi
Description: application/smil
3.3_30.mol2
Description: chemical/mol2
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