@MOLECULE 3-iodo-l-alanine 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 I -1.3660 0.0594 -0.0004 I 1 UNL111111 -0.0355 2 O 2.1252 1.5580 -0.8511 O.3 1 UNL111111 -0.5457 3 OXT 2.6208 0.7934 1.1893 O.2 1 UNL111111 -0.4915 4 N 2.6098 -1.7851 -0.3403 N.3 1 UNL111111 -0.6322 5 CA 1.6064 -0.7182 -0.4533 C.3 1 UNL111111 0.0030 6 C 0.3890 -1.1387 0.3805 C.3 1 UNL111111 -0.3160 7 C 2.1615 0.5969 0.0971 C.2 1 UNL111111 0.5681 8 HA 1.3382 -0.6010 -1.5415 H 1 UNL111111 0.1886 9 H 0.5961 -1.0772 1.4631 H 1 UNL111111 0.1756 10 H 0.1199 -2.1869 0.1466 H 1 UNL111111 0.1870 11 H1 2.9710 -1.8878 0.5973 H 1 UNL111111 0.2711 12 H2 3.3716 -1.6750 -0.9907 H 1 UNL111111 0.2678 13 H 2.4594 2.4409 -0.5477 H 1 UNL111111 0.3598 @BOND 1 8 5 1 2 12 4 1 3 2 13 1 4 2 7 1 5 5 4 1 6 5 7 1 7 5 6 1 8 4 11 1 9 1 6 1 10 7 3 2 11 10 6 1 12 6 9 1