@MOLECULE 1-isothiocyanatopropane 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.5225 0.3780 -0.2022 C.3 1 UNL111111111 -0.4383 2 C 2.0787 0.5112 0.2679 C.3 1 UNL111111111 -0.2802 3 C 1.2970 -0.7684 -0.0892 C.3 1 UNL111111111 0.0052 4 N -0.0931 -0.6219 0.1891 N.2 1 UNL111111111 -0.4220 5 C -1.1807 -0.1698 0.0065 C.1 1 UNL111111111 0.3287 6 S -2.6823 0.2752 -0.0617 S.2 1 UNL111111111 -0.2660 7 H 4.1246 1.2363 0.1246 H 1 UNL111111111 0.1540 8 H 4.0046 -0.5207 0.1999 H 1 UNL111111111 0.1480 9 H 3.5940 0.3341 -1.2950 H 1 UNL111111111 0.1483 10 H 2.0387 0.6871 1.3611 H 1 UNL111111111 0.1559 11 H 1.6029 1.3985 -0.1939 H 1 UNL111111111 0.1537 12 H 1.4364 -1.0272 -1.1690 H 1 UNL111111111 0.1510 13 H 1.6777 -1.6366 0.5087 H 1 UNL111111111 0.1617 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 5 6 2 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1