@MOLECULE (4-isothiocyanatobutyl)benzene 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.8106 -1.8928 -0.0421 S.2 1 UNL1111111111 -0.2622 2 N -3.2076 0.7481 -0.5202 N.2 1 UNL1111111111 -0.4157 3 C -0.1668 1.0844 0.0557 C.3 1 UNL1111111111 -0.2598 4 C 1.0080 1.1044 1.0457 C.3 1 UNL1111111111 -0.2899 5 C -1.3317 1.9260 0.5811 C.3 1 UNL1111111111 -0.3084 6 C 2.1559 0.3266 0.4769 C.ar 1 UNL1111111111 0.0141 7 C -2.4926 1.9781 -0.4298 C.3 1 UNL1111111111 0.0010 8 C 2.3888 -0.9875 0.8859 C.ar 1 UNL1111111111 -0.1743 9 C 2.9873 0.9131 -0.4805 C.ar 1 UNL1111111111 -0.1821 10 C 3.4471 -1.7103 0.3389 C.ar 1 UNL1111111111 -0.1318 11 C 4.0424 0.1872 -1.0271 C.ar 1 UNL1111111111 -0.1349 12 C 4.2739 -1.1253 -0.6181 C.ar 1 UNL1111111111 -0.1628 13 C -3.3770 -0.4018 -0.2482 C.1 1 UNL1111111111 0.3265 14 H -0.4884 0.0378 -0.1171 H 1 UNL1111111111 0.1530 15 H 0.1687 1.4579 -0.9314 H 1 UNL1111111111 0.1455 16 H 0.6897 0.6891 2.0231 H 1 UNL1111111111 0.1518 17 H 1.3154 2.1483 1.2585 H 1 UNL1111111111 0.1492 18 H -0.9906 2.9599 0.7886 H 1 UNL1111111111 0.1542 19 H -1.6847 1.5289 1.5531 H 1 UNL1111111111 0.1578 20 H -3.2224 2.7789 -0.1407 H 1 UNL1111111111 0.1560 21 H -2.1140 2.2407 -1.4519 H 1 UNL1111111111 0.1611 22 H 1.7425 -1.4507 1.6288 H 1 UNL1111111111 0.1548 23 H 2.8093 1.9368 -0.8004 H 1 UNL1111111111 0.1489 24 H 3.6264 -2.7351 0.6593 H 1 UNL1111111111 0.1501 25 H 4.6867 0.6456 -1.7747 H 1 UNL1111111111 0.1477 26 H 5.0983 -1.6911 -1.0459 H 1 UNL1111111111 0.1500 @BOND 1 1 13 2 2 2 7 1 3 2 13 2 4 3 4 1 5 3 5 1 6 3 14 1 7 3 15 1 8 4 6 1 9 4 16 1 10 4 17 1 11 5 7 1 12 5 18 1 13 5 19 1 14 6 8 ar 15 6 9 ar 16 7 20 1 17 7 21 1 18 8 10 ar 19 8 22 1 20 9 11 ar 21 9 23 1 22 10 12 ar 23 10 24 1 24 11 12 ar 25 11 25 1 26 12 26 1