@MOLECULE allyl isocyanate 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.9420 0.0265 0.0723 O.2 1 UNL1111111111 -0.3265 2 N -0.5790 0.2366 -0.1016 N.2 1 UNL1111111111 -0.5285 3 C 0.6384 -0.5408 -0.0599 C.3 1 UNL1111111111 -0.0212 4 C 1.8101 0.4040 -0.0100 C.2 1 UNL1111111111 -0.1099 5 C 3.0631 -0.0371 0.0779 C.2 1 UNL1111111111 -0.3388 6 C -1.7716 -0.0200 0.0110 C.1 1 UNL1111111111 0.5517 7 H 0.7098 -1.1889 -0.9715 H 1 UNL1111111111 0.1534 8 H 0.6523 -1.2188 0.8300 H 1 UNL1111111111 0.1485 9 H 1.5562 1.4650 -0.0536 H 1 UNL1111111111 0.1720 10 H 3.9191 0.6202 0.1124 H 1 UNL1111111111 0.1535 11 H 3.3422 -1.0775 0.1223 H 1 UNL1111111111 0.1457 @BOND 1 1 6 2 2 2 3 1 3 2 6 2 4 3 4 1 5 3 7 1 6 3 8 1 7 4 5 2 8 4 9 1 9 5 10 1 10 5 11 1