@MOLECULE 3-butenoic acid 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.9178 -0.8466 0.1647 O.3 1 UNL1111111111 -0.5709 2 O -1.1922 1.2545 0.0213 O.2 1 UNL1111111111 -0.4993 3 C 0.3549 -0.6061 -0.3242 C.3 1 UNL1111111111 -0.3603 4 C 1.5139 0.3096 -0.0949 C.2 1 UNL1111111111 -0.1027 5 C -0.9420 0.0809 -0.0350 C.2 1 UNL1111111111 0.6497 6 C 2.7265 -0.1389 0.2253 C.2 1 UNL1111111111 -0.3255 7 H 0.4384 -1.5396 0.2809 H 1 UNL1111111111 0.1927 8 H 0.3523 -0.9604 -1.3843 H 1 UNL1111111111 0.1938 9 H 1.2986 1.3745 -0.2183 H 1 UNL1111111111 0.1678 10 H 3.5748 0.5109 0.3808 H 1 UNL1111111111 0.1512 11 H 2.9737 -1.1800 0.3596 H 1 UNL1111111111 0.1460 12 H -2.8054 -0.4560 0.3548 H 1 UNL1111111111 0.3575 @BOND 1 1 5 1 2 1 12 1 3 2 5 2 4 3 4 1 5 3 5 1 6 3 7 1 7 3 8 1 8 4 6 2 9 4 9 1 10 6 10 1 11 6 11 1