@MOLECULE 2-isothiocyanato-2-methylbutane 19 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.3239 -0.7924 -0.0010 C.3 1 UNL111 -0.4327 2 C 1.8227 -1.0513 0.0026 C.3 1 UNL111 -0.2905 3 C 0.9871 0.2573 0.0002 C.3 1 UNL111 0.3745 4 C 1.2353 1.0973 1.2652 C.3 1 UNL111 -0.4911 5 C 1.2368 1.0952 -1.2660 C.3 1 UNL111 -0.4910 6 N -0.3969 -0.1553 -0.0002 N.2 1 UNL111 -0.4585 7 C -1.5820 -0.0950 -0.0000 C.1 1 UNL111 0.3463 8 S -3.1522 -0.1978 -0.0003 S.2 1 UNL111 -0.2962 9 H 3.6453 -0.2225 0.8784 H 1 UNL111 0.1463 10 H 3.8809 -1.7389 0.0102 H 1 UNL111 0.1503 11 H 3.6443 -0.2436 -0.8941 H 1 UNL111 0.1464 12 H 1.5429 -1.6640 -0.8783 H 1 UNL111 0.1561 13 H 1.5459 -1.6603 0.8870 H 1 UNL111 0.1561 14 H 2.2600 1.4852 1.2823 H 1 UNL111 0.1638 15 H 0.5578 1.9579 1.3219 H 1 UNL111 0.1629 16 H 1.0904 0.5053 2.1774 H 1 UNL111 0.1653 17 H 1.0885 0.5025 -2.1772 H 1 UNL111 0.1653 18 H 0.5631 1.9590 -1.3230 H 1 UNL111 0.1629 19 H 2.2629 1.4797 -1.2848 H 1 UNL111 0.1638 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 6 7 2 7 7 8 2 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 5 19 1