3 Coordinates from ORCA-job water_opt_2 E -76.321269287512 O 0.00000156829148 0.46759404645773 0.00000000000000 H 0.75713812331577 -0.13379635816107 0.00000000000000 H -0.75713969160725 -0.13379768829666 0.00000000000000