@MOLECULE iodoethane 8 7 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.5686 0.4393 -0.0000 C.3 1 UNL111111 -0.4447 2 H 3.5932 0.0382 0.0080 H 1 UNL111111 0.1565 3 H 2.4860 1.0806 -0.8881 H 1 UNL111111 0.1590 4 H 2.4770 1.0899 0.8804 H 1 UNL111111 0.1591 5 C 1.5605 -0.6923 0.0000 C.3 1 UNL111111 -0.2524 6 H 1.6623 -1.3281 0.8945 H 1 UNL111111 0.1552 7 H 1.6623 -1.3277 -0.8948 H 1 UNL111111 0.1552 8 I -0.4852 0.0275 0.0000 I 1 UNL111111 -0.0879 @BOND 1 7 5 1 2 3 1 1 3 5 1 1 4 5 8 1 5 5 6 1 6 1 2 1 7 1 4 1