@MOLECULE tetraiodoiron 5 4 0 0 0 SMALL USER_CHARGES @ATOM 1 I -2.3316 0.8611 -0.5280 I 1 UNL111111 -0.1347 2 I 1.5011 1.9497 0.6312 I 1 UNL111111 -0.1347 3 I 0.9531 -1.1740 -2.0382 I 1 UNL111111 -0.1347 4 I -0.1220 -1.6377 1.9350 I 1 UNL111111 -0.1347 5 FE -0.0011 0.0021 -0.0000 Fe 1 UNL111111 0.5389 @BOND 1 3 5 1 2 1 5 1 3 5 2 1 4 5 4 1