@MOLECULE neopentyl isothiocyanate 19 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.3590 -0.9470 1.2589 C.3 1 UNL111111111 -0.4691 2 C -1.6727 -0.1336 0.0007 C.3 1 UNL111111111 0.0963 3 C -1.3501 -0.9526 -1.2515 C.3 1 UNL111111111 -0.4693 4 C -3.1576 0.2588 -0.0080 C.3 1 UNL111111111 -0.4692 5 C -0.8578 1.1993 0.0001 C.3 1 UNL111111111 -0.0349 6 N 0.5537 1.0231 0.0014 N.2 1 UNL111111111 -0.3988 7 C 1.5440 0.3588 0.0014 C.1 1 UNL111111111 0.3188 8 S 2.9716 -0.2920 -0.0010 S.2 1 UNL111111111 -0.2734 9 H -0.3081 -1.2592 1.2962 H 1 UNL111111111 0.1568 10 H -1.5654 -0.3818 2.1745 H 1 UNL111111111 0.1501 11 H -1.9620 -1.8624 1.2988 H 1 UNL111111111 0.1554 12 H -1.9561 -1.8657 -1.2942 H 1 UNL111111111 0.1554 13 H -1.5459 -0.3899 -2.1707 H 1 UNL111111111 0.1501 14 H -0.3003 -1.2685 -1.2774 H 1 UNL111111111 0.1568 15 H -3.4291 0.8553 0.8696 H 1 UNL111111111 0.1489 16 H -3.4236 0.8333 -0.9021 H 1 UNL111111111 0.1491 17 H -3.7986 -0.6316 0.0006 H 1 UNL111111111 0.1575 18 H -1.1304 1.8072 -0.9007 H 1 UNL111111111 0.1598 19 H -1.1324 1.8087 0.8990 H 1 UNL111111111 0.1597 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 2 7 7 8 2 8 1 9 1 9 1 10 1 10 1 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 4 17 1 17 5 18 1 18 5 19 1