@MOLECULE (e)-3-hexenedioic acid 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.9509 0.8109 0.4670 O.3 1 UNL111111111 -0.5684 2 O 3.9568 -0.8079 0.4610 O.3 1 UNL111111111 -0.5687 3 O -3.1856 -1.2714 0.2649 O.2 1 UNL111111111 -0.5022 4 O 3.1853 1.2726 0.2612 O.2 1 UNL111111111 -0.5021 5 C -1.8326 0.6141 -0.5019 C.3 1 UNL111111111 -0.3491 6 C 1.8284 -0.6172 -0.4873 C.3 1 UNL111111111 -0.3495 7 C -0.6194 -0.2545 -0.4868 C.2 1 UNL111111111 -0.1493 8 C 0.6160 0.2524 -0.4761 C.2 1 UNL111111111 -0.1482 9 C -3.0051 -0.0949 0.1008 C.2 1 UNL111111111 0.6491 10 C 3.0057 0.0953 0.1017 C.2 1 UNL111111111 0.6491 11 H -1.6583 1.5833 0.0244 H 1 UNL111111111 0.1956 12 H -2.0850 0.9084 -1.5505 H 1 UNL111111111 0.1931 13 H 2.0743 -0.9252 -1.5333 H 1 UNL111111111 0.1932 14 H 1.6549 -1.5797 0.0520 H 1 UNL111111111 0.1959 15 H -0.8146 -1.3297 -0.4919 H 1 UNL111111111 0.1723 16 H 0.8113 1.3276 -0.4656 H 1 UNL111111111 0.1726 17 H -4.7546 0.4048 0.8753 H 1 UNL111111111 0.3582 18 H 4.7654 -0.3998 0.8570 H 1 UNL111111111 0.3583 @BOND 1 1 9 1 2 1 17 1 3 2 10 1 4 2 18 1 5 3 9 2 6 4 10 2 7 5 7 1 8 5 9 1 9 5 11 1 10 5 12 1 11 6 8 1 12 6 10 1 13 6 13 1 14 6 14 1 15 7 8 2 16 7 15 1 17 8 16 1