@MOLECULE 1-isothiocyanato-2,2-dimethylbutane 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.7780 0.5327 0.0204 C.3 1 UNL11111111 -0.4292 2 C 2.7227 -0.5701 -0.0473 C.3 1 UNL11111111 -0.2776 3 C 1.2688 -0.0403 -0.0076 C.3 1 UNL11111111 0.0782 4 C 1.0200 0.7830 1.2572 C.3 1 UNL11111111 -0.4662 5 C 0.9668 0.7943 -1.2537 C.3 1 UNL11111111 -0.4674 6 C 0.3558 -1.3145 0.0057 C.3 1 UNL11111111 -0.0396 7 N -1.0391 -1.0389 0.0204 N.2 1 UNL11111111 -0.3973 8 C -1.9833 -0.3110 0.0066 C.1 1 UNL11111111 0.3199 9 S -3.3661 0.4309 -0.0009 S.2 1 UNL11111111 -0.2744 10 H 3.6648 1.2563 -0.7947 H 1 UNL11111111 0.1465 11 H 3.7278 1.0865 0.9648 H 1 UNL11111111 0.1465 12 H 4.7883 0.1127 -0.0554 H 1 UNL11111111 0.1424 13 H 2.8742 -1.1583 -0.9741 H 1 UNL11111111 0.1387 14 H 2.8848 -1.2744 0.7922 H 1 UNL11111111 0.1377 15 H 1.6136 1.7056 1.2543 H 1 UNL11111111 0.1569 16 H -0.0291 1.0886 1.3489 H 1 UNL11111111 0.1553 17 H 1.2833 0.2285 2.1645 H 1 UNL11111111 0.1496 18 H 1.1299 0.2268 -2.1762 H 1 UNL11111111 0.1495 19 H -0.0686 1.1548 -1.2663 H 1 UNL11111111 0.1558 20 H 1.6071 1.6837 -1.3015 H 1 UNL11111111 0.1565 21 H 0.5740 -1.9432 -0.8955 H 1 UNL11111111 0.1588 22 H 0.5932 -1.9373 0.9063 H 1 UNL11111111 0.1595 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 6 7 1 7 7 8 2 8 8 9 2 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 4 15 1 15 4 16 1 16 4 17 1 17 5 18 1 18 5 19 1 19 5 20 1 20 6 21 1 21 6 22 1