@MOLECULE 4-iodobutanal 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 I -1.4771 0.1038 -0.0011 I 1 UNL111111 -0.0682 2 O 4.0514 1.1331 -0.0003 O.2 1 UNL111111 -0.4244 3 C 1.5996 -0.0924 0.0197 C.3 1 UNL111111 -0.2547 4 C 2.8774 -0.9394 -0.0013 C.3 1 UNL111111 -0.3941 5 C 0.3821 -1.0063 0.0012 C.3 1 UNL111111 -0.2874 6 C 4.1094 -0.0697 -0.0095 C.2 1 UNL111111 0.3457 7 H 1.6051 0.5671 0.9133 H 1 UNL111111 0.1652 8 H 1.6037 0.6058 -0.8444 H 1 UNL111111 0.1662 9 H 2.9090 -1.6155 0.8776 H 1 UNL111111 0.1667 10 H 2.8896 -1.6035 -0.8899 H 1 UNL111111 0.1666 11 H 0.3506 -1.6592 0.8876 H 1 UNL111111 0.1553 12 H 0.3628 -1.6396 -0.8997 H 1 UNL111111 0.1552 13 H 5.0775 -0.5868 -0.0249 H 1 UNL111111 0.1079 @BOND 1 12 5 1 2 10 4 1 3 8 3 1 4 13 6 1 5 6 4 1 6 6 2 2 7 4 3 1 8 4 9 1 9 1 5 1 10 5 3 1 11 5 11 1 12 3 7 1