@MOLECULE 3-methyl-2-pentenedioic acid ethyl ester 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 O -2.5921 -0.5374 0.0152 O.3 1 UNL111111111 -0.4324 2 O 4.3619 -0.8426 0.2556 O.3 1 UNL111111111 -0.5732 3 O -1.7603 1.5413 0.0378 O.2 1 UNL111111111 -0.5315 4 O 3.1402 0.1124 -1.3452 O.2 1 UNL111111111 -0.4855 5 C 0.8798 0.2257 0.4525 C.2 1 UNL111111111 0.2029 6 C 2.0972 -0.6053 0.7500 C.3 1 UNL111111111 -0.3864 7 C -0.3222 -0.3703 0.3780 C.2 1 UNL111111111 -0.3712 8 C 1.1227 1.6752 0.2706 C.3 1 UNL111111111 -0.4902 9 C -3.8906 0.0236 -0.2305 C.3 1 UNL111111111 0.0077 10 C -1.5700 0.3515 0.1304 C.2 1 UNL111111111 0.6283 11 C 3.1872 -0.3768 -0.2504 C.2 1 UNL111111111 0.6531 12 C -4.8124 -1.1846 -0.2737 C.3 1 UNL111111111 -0.4621 13 H 1.8648 -1.6972 0.7797 H 1 UNL111111111 0.1961 14 H 2.4649 -0.3777 1.7815 H 1 UNL111111111 0.2034 15 H -0.4426 -1.4502 0.4929 H 1 UNL111111111 0.1865 16 H 0.2504 2.2970 0.5473 H 1 UNL111111111 0.1998 17 H 1.3202 1.9000 -0.7966 H 1 UNL111111111 0.1963 18 H 1.9811 2.0509 0.8405 H 1 UNL111111111 0.1595 19 H -4.1336 0.7235 0.5882 H 1 UNL111111111 0.1335 20 H -3.8564 0.5755 -1.1864 H 1 UNL111111111 0.1348 21 H -4.5125 -1.8857 -1.0639 H 1 UNL111111111 0.1597 22 H -4.7852 -1.7405 0.6726 H 1 UNL111111111 0.1580 23 H -5.8491 -0.8841 -0.4617 H 1 UNL111111111 0.1533 24 H 5.1286 -0.7455 -0.3606 H 1 UNL111111111 0.3596 @BOND 1 4 11 2 2 20 9 1 3 21 12 1 4 17 8 1 5 23 12 1 6 24 2 1 7 12 9 1 8 12 22 1 9 11 2 1 10 11 6 1 11 9 1 1 12 9 19 1 13 1 10 1 14 3 10 2 15 10 7 1 16 8 5 1 17 8 16 1 18 8 18 1 19 7 5 2 20 7 15 1 21 5 6 1 22 6 13 1 23 6 14 1