@MOLECULE (2s)-2-isothiocyanatopentane 19 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.7037 1.2308 -0.3778 C.3 1 UNL111111111 0.1811 2 H 1.0857 1.4433 -1.4192 H 1 UNL111111111 0.1581 3 C 0.5134 2.5514 0.3845 C.3 1 UNL111111111 -0.4844 4 C 1.6974 0.3111 0.3675 C.3 1 UNL111111111 -0.3207 5 C 2.0679 -0.9159 -0.4724 C.3 1 UNL111111111 -0.2485 6 C 3.0339 -1.8201 0.2905 C.3 1 UNL111111111 -0.4377 7 N -0.5671 0.5845 -0.5358 N.2 1 UNL111111111 -0.4321 8 C -1.5036 -0.0359 -0.1344 C.1 1 UNL111111111 0.3315 9 S -2.8177 -0.8369 0.1633 S.2 1 UNL111111111 -0.2716 10 H 0.1536 2.3874 1.4076 H 1 UNL111111111 0.1629 11 H 1.4567 3.1058 0.4484 H 1 UNL111111111 0.1610 12 H -0.2170 3.2012 -0.1164 H 1 UNL111111111 0.1675 13 H 2.6094 0.8884 0.6140 H 1 UNL111111111 0.1550 14 H 1.2745 -0.0062 1.3399 H 1 UNL111111111 0.1566 15 H 1.1558 -1.4852 -0.7421 H 1 UNL111111111 0.1475 16 H 2.5201 -0.6022 -1.4328 H 1 UNL111111111 0.1374 17 H 3.9666 -1.3012 0.5359 H 1 UNL111111111 0.1421 18 H 2.5958 -2.1767 1.2301 H 1 UNL111111111 0.1472 19 H 3.2972 -2.7050 -0.3013 H 1 UNL111111111 0.1471 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 1 6 1 7 1 7 7 8 2 8 8 9 2 9 3 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 18 6 19 1