@MOLECULE phenylpropynal 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2473 0.5537 0.0212 O.2 1 UNL1111111111 -0.3992 2 C 0.5202 -0.0711 -0.0022 C.ar 1 UNL1111111111 -0.0245 3 C 1.3136 -1.2268 0.0045 C.ar 1 UNL1111111111 -0.1144 4 C 1.1226 1.1940 -0.0054 C.ar 1 UNL1111111111 -0.1082 5 C 2.7004 -1.1123 0.0080 C.ar 1 UNL1111111111 -0.1606 6 C 2.5105 1.2982 -0.0033 C.ar 1 UNL1111111111 -0.1578 7 C 3.2984 0.1477 0.0035 C.ar 1 UNL1111111111 -0.1182 8 C -0.8826 -0.1825 -0.0058 C.1 1 UNL1111111111 0.0246 9 C -2.0920 -0.2901 -0.0103 C.1 1 UNL1111111111 -0.2277 10 C -3.5133 -0.4072 -0.0139 C.2 1 UNL1111111111 0.3744 11 H 0.8421 -2.2086 0.0078 H 1 UNL1111111111 0.1581 12 H 0.5012 2.0900 -0.0100 H 1 UNL1111111111 0.1643 13 H 3.3195 -2.0081 0.0142 H 1 UNL1111111111 0.1556 14 H 2.9815 2.2803 -0.0066 H 1 UNL1111111111 0.1574 15 H 4.3844 0.2330 0.0054 H 1 UNL1111111111 0.1523 16 H -3.9272 -1.4292 -0.0497 H 1 UNL1111111111 0.1237 @BOND 1 1 10 2 2 2 3 ar 3 2 4 ar 4 2 8 1 5 3 5 ar 6 3 11 1 7 4 6 ar 8 4 12 1 9 5 7 ar 10 5 13 1 11 6 7 ar 12 6 14 1 13 7 15 1 14 8 9 3 15 9 10 1 16 10 16 1