@MOLECULE 1-isothiocyanato-5-(methylsulfinyl)pentane 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.9930 -0.4710 0.4008 S.O 1 UNL1111111111 1.0999 2 S 5.2628 -1.1184 0.0560 S.2 1 UNL1111111111 -0.2949 3 O -4.2877 0.9421 0.0614 O.2 1 UNL1111111111 -0.8022 4 N 3.1145 0.6046 -0.0239 N.2 1 UNL1111111111 -0.4170 5 C 0.0873 0.4626 0.2863 C.3 1 UNL1111111111 -0.2702 6 C -1.3867 0.4245 -0.1448 C.3 1 UNL1111111111 -0.2584 7 C 0.8833 1.3978 -0.6286 C.3 1 UNL1111111111 -0.2912 8 C -2.1787 -0.5342 0.7344 C.3 1 UNL1111111111 -0.5010 9 C 2.2630 1.7434 -0.0355 C.3 1 UNL1111111111 0.0179 10 C -4.0218 -1.3987 -1.1694 C.3 1 UNL1111111111 -0.6740 11 C 4.0819 -0.0778 0.0077 C.1 1 UNL1111111111 0.3366 12 H 0.5223 -0.5550 0.2580 H 1 UNL1111111111 0.1465 13 H 0.1624 0.7902 1.3402 H 1 UNL1111111111 0.1403 14 H -1.8192 1.4494 -0.0844 H 1 UNL1111111111 0.1670 15 H -1.4559 0.1382 -1.2125 H 1 UNL1111111111 0.1379 16 H 0.3226 2.3412 -0.7905 H 1 UNL1111111111 0.1575 17 H 0.9998 0.9397 -1.6305 H 1 UNL1111111111 0.1588 18 H -2.0407 -0.2761 1.8006 H 1 UNL1111111111 0.1646 19 H -1.8180 -1.5681 0.6197 H 1 UNL1111111111 0.1561 20 H 2.1508 2.1260 1.0125 H 1 UNL1111111111 0.1560 21 H 2.7430 2.5586 -0.6380 H 1 UNL1111111111 0.1515 22 H -3.5128 -0.8680 -1.9796 H 1 UNL1111111111 0.1750 23 H -5.0603 -1.5381 -1.4884 H 1 UNL1111111111 0.1769 24 H -3.5645 -2.3832 -1.0617 H 1 UNL1111111111 0.1664 @BOND 1 1 3 2 2 1 8 1 3 1 10 1 4 2 11 2 5 4 9 1 6 4 11 2 7 5 6 1 8 5 7 1 9 5 12 1 10 5 13 1 11 6 8 1 12 6 14 1 13 6 15 1 14 7 9 1 15 7 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 9 20 1 20 9 21 1 21 10 22 1 22 10 23 1 23 10 24 1