@MOLECULE 4-pentenoate 14 13 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.4443 0.8901 0.1916 O.co2 1 UNL1 -0.1310 2 O -1.7411 -1.2283 0.0334 O.co2 1 UNL1 -0.4457 3 C 0.8987 -0.4461 -0.2621 C.3 1 UNL1 -0.2659 4 C -0.1793 0.6360 -0.1461 C.3 1 UNL1 -0.3264 5 C 2.2436 0.1947 -0.3935 C.2 1 UNL1 -0.1252 6 C -1.5358 -0.0395 0.0344 C.2 1 UNL1 0.4913 7 C 3.2187 0.0177 0.4968 C.2 1 UNL1 -0.3169 8 H 0.6974 -1.1029 -1.1372 H 1 UNL1 0.1673 9 H 0.8497 -1.1323 0.6109 H 1 UNL1 0.1662 10 H -0.1946 1.2806 -1.0479 H 1 UNL1 0.1739 11 H 0.0313 1.3053 0.7135 H 1 UNL1 0.1771 12 H 2.3740 0.8159 -1.2787 H 1 UNL1 0.1418 13 H 4.1949 0.4686 0.4085 H 1 UNL1 0.1450 14 H 3.1225 -0.5909 1.3830 H 1 UNL1 0.1485 @BOND 1 12 5 1 2 8 3 1 3 10 4 1 4 5 3 1 5 5 7 2 6 3 4 1 7 3 9 1 8 4 6 1 9 4 11 1 10 2 6 ar 11 6 1 ar 12 13 7 1 13 7 14 1