@MOLECULE .beta.-cyanopropiophenone 21 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.3269 -1.2064 -0.0110 C.ar 1 UNL111111111 -0.1039 2 C 2.6414 -1.6655 -0.0073 C.ar 1 UNL111111111 -0.2364 3 C 3.6999 -0.7572 0.0053 C.ar 1 UNL111111111 -0.1404 4 C 3.4446 0.6126 0.0138 C.ar 1 UNL111111111 -0.2009 5 C 2.1303 1.0735 0.0098 C.ar 1 UNL111111111 -0.2106 6 C 1.0673 0.1654 -0.0023 C.ar 1 UNL111111111 -0.0461 7 C -0.3068 0.7184 -0.0059 C.2 1 UNL111111111 0.2633 8 C -1.4757 -0.2408 -0.0032 C.3 1 UNL111111111 -0.3388 9 C -2.7982 0.5365 -0.0050 C.3 1 UNL111111111 -0.4116 10 C -3.9227 -0.3681 0.0049 C.1 1 UNL111111111 0.1196 11 N -4.8242 -1.0929 0.0132 N.1 1 UNL111111111 -0.2467 12 O -0.4992 1.9118 -0.0102 O.2 1 UNL111111111 -0.3233 13 H 0.5118 -1.9290 -0.0210 H 1 UNL111111111 0.1578 14 H 2.8435 -2.7351 -0.0141 H 1 UNL111111111 0.2196 15 H 4.7274 -1.1198 0.0083 H 1 UNL111111111 0.1953 16 H 4.2702 1.3224 0.0234 H 1 UNL111111111 0.1866 17 H 1.9217 2.1478 0.0160 H 1 UNL111111111 0.2085 18 H -1.4190 -0.9089 -0.8882 H 1 UNL111111111 0.2038 19 H -1.4179 -0.9039 0.8856 H 1 UNL111111111 0.2341 20 H -2.8350 1.2315 0.8725 H 1 UNL111111111 0.2476 21 H -2.8405 1.2193 -0.8915 H 1 UNL111111111 0.2225 @BOND 1 21 9 1 2 18 8 1 3 13 1 1 4 14 2 1 5 1 2 ar 6 1 6 ar 7 12 7 2 8 2 3 ar 9 7 8 1 10 7 6 1 11 9 8 1 12 9 10 1 13 9 20 1 14 8 19 1 15 6 5 ar 16 10 11 3 17 3 15 1 18 3 4 ar 19 5 4 ar 20 5 17 1 21 4 16 1