@MOLECULE 1-isothiocyanato-4-[(r)-methylsulfinyl]butane 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.1456 -0.6053 0.3689 S.O 1 UNL1111111111 1.1199 2 S 4.7105 -1.0595 0.1235 S.2 1 UNL1111111111 -0.2930 3 O -4.0042 -1.4112 -0.5321 O.2 1 UNL1111111111 -0.7942 4 N 2.6668 0.7863 0.0849 N.2 1 UNL1111111111 -0.4339 5 C -0.5792 0.4466 0.1125 C.3 1 UNL1111111111 -0.2447 6 C 0.4069 1.2362 -0.7599 C.3 1 UNL1111111111 -0.2994 7 C -1.7842 0.0205 -0.7142 C.3 1 UNL1111111111 -0.5166 8 C 1.6143 1.7378 0.0572 C.3 1 UNL1111111111 0.0255 9 C -4.0256 0.9749 0.6174 C.3 1 UNL1111111111 -0.6827 10 C 3.5333 -0.0143 0.0933 C.1 1 UNL1111111111 0.3447 11 H -0.8805 1.0674 0.9800 H 1 UNL1111111111 0.1336 12 H -0.0669 -0.4417 0.5409 H 1 UNL1111111111 0.1532 13 H -0.1024 2.1048 -1.2201 H 1 UNL1111111111 0.1533 14 H 0.7494 0.6124 -1.6105 H 1 UNL1111111111 0.1676 15 H -2.1426 0.8409 -1.3600 H 1 UNL1111111111 0.1597 16 H -1.5165 -0.7944 -1.4140 H 1 UNL1111111111 0.1801 17 H 2.0088 2.6928 -0.3838 H 1 UNL1111111111 0.1549 18 H 1.3123 1.9702 1.1122 H 1 UNL1111111111 0.1548 19 H -3.3511 1.7718 0.9299 H 1 UNL1111111111 0.1630 20 H -4.7912 0.8495 1.3895 H 1 UNL1111111111 0.1764 21 H -4.5487 1.2996 -0.2874 H 1 UNL1111111111 0.1779 @BOND 1 1 3 2 2 1 7 1 3 1 9 1 4 2 10 2 5 4 8 1 6 4 10 2 7 5 6 1 8 5 7 1 9 5 11 1 10 5 12 1 11 6 8 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 8 17 1 17 8 18 1 18 9 19 1 19 9 20 1 20 9 21 1