example_xtel chemdig rzepa CARTESIAN         10         9  chemdig rzepa Sodium hydroxymethylsulfonate
S           -0.02252   1.80974   0.01199  16
C            0.00208  -0.00407   0.00202   6
O            1.31060   2.30159   0.00191   8
O           -0.70980   2.28047  -1.13923   8
O           -0.73492   2.30058   1.26421   8
O            0.67094  -0.46491  -1.17369   8
H            0.52926  -0.36515   0.88508   1
H           -1.02052  -0.38135   0.00976   1
H           -0.72586   3.26694   1.23029   1
H            0.66188  -1.43128  -1.13976   1
ENDATOMS
   2   1
   3   1
   4   1
   5   1
   6   2
   2   7
   2   8
   5   9
   6  10
ENDBONDS