@MOLECULE crotyl alcohol 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.5519 -0.2908 -0.0150 C.3 1 UNL11111111 -0.4472 2 C -1.2433 0.4120 -0.1073 C.2 1 UNL11111111 -0.1197 3 C -0.0773 -0.1810 0.1602 C.2 1 UNL11111111 -0.2410 4 C 1.2310 0.5364 0.0918 C.3 1 UNL11111111 -0.0038 5 O 2.3061 -0.3705 -0.0694 O.3 1 UNL11111111 -0.5420 6 H 1.4774 1.0321 1.0553 H 1 UNL11111111 0.1519 7 H 1.2787 1.2846 -0.7215 H 1 UNL11111111 0.1213 8 H -3.0881 -0.2612 -0.9751 H 1 UNL11111111 0.1557 9 H -2.4532 -1.3477 0.2672 H 1 UNL11111111 0.1532 10 H -3.2041 0.1830 0.7342 H 1 UNL11111111 0.1568 11 H -1.3058 1.4578 -0.4072 H 1 UNL11111111 0.1409 12 H -0.0037 -1.2239 0.4655 H 1 UNL11111111 0.1629 13 H 2.1720 -0.9238 -0.8634 H 1 UNL11111111 0.3110 @BOND 1 8 1 1 2 13 5 1 3 7 4 1 4 11 2 1 5 2 1 1 6 2 3 2 7 5 4 1 8 1 9 1 9 1 10 1 10 4 3 1 11 4 6 1 12 3 12 1