@MOLECULE elenolic acid 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3306 -1.8897 1.1531 O.2 1 UNL111111111 -0.3243 2 O 2.9255 -0.6708 -2.0333 O.2 1 UNL111111111 -0.4307 3 O -2.7055 -0.1598 -0.5482 O.3 1 UNL111111111 -0.4121 4 O -0.3967 3.7177 1.0769 O.3 1 UNL111111111 -0.5656 5 O -2.7270 -2.2497 0.2805 O.2 1 UNL111111111 -0.5275 6 O 0.5422 3.0013 -0.8116 O.2 1 UNL111111111 -0.5093 7 C -0.0644 0.2666 -0.2166 C.3 1 UNL111111111 -0.0339 8 C 1.4639 0.0820 -0.3183 C.3 1 UNL111111111 -0.3151 9 C 1.9943 -0.6219 0.9336 C.3 1 UNL111111111 0.1447 10 C -0.6890 -1.0107 0.2449 C.2 1 UNL111111111 -0.3793 11 C -0.4479 1.4056 0.7455 C.3 1 UNL111111111 -0.3650 12 C 3.4621 -1.0022 0.8612 C.3 1 UNL111111111 -0.4796 13 C 0.0337 -1.9711 0.8662 C.2 1 UNL111111111 0.2239 14 C 1.8158 -0.7076 -1.5687 C.2 1 UNL111111111 0.3602 15 C -2.1073 -1.2468 0.0155 C.2 1 UNL111111111 0.6256 16 C -0.0333 2.7350 0.2103 C.2 1 UNL111111111 0.6477 17 C -4.0971 -0.2921 -0.8187 C.3 1 UNL111111111 -0.1674 18 H -0.4601 0.5330 -1.2375 H 1 UNL111111111 0.1769 19 H 1.9579 1.0883 -0.4058 H 1 UNL111111111 0.2034 20 H 1.7698 -0.0203 1.8458 H 1 UNL111111111 0.1359 21 H -1.5555 1.4027 0.9036 H 1 UNL111111111 0.2050 22 H -0.0270 1.2447 1.7597 H 1 UNL111111111 0.1828 23 H 4.0833 -0.1440 0.5694 H 1 UNL111111111 0.1743 24 H 3.8319 -1.3819 1.8214 H 1 UNL111111111 0.1601 25 H 3.6478 -1.7882 0.1127 H 1 UNL111111111 0.1787 26 H -0.3326 -2.9493 1.1961 H 1 UNL111111111 0.1847 27 H 1.0223 -1.3076 -2.0293 H 1 UNL111111111 0.1217 28 H -0.1591 4.6264 0.7684 H 1 UNL111111111 0.3572 29 H -4.3572 0.6833 -1.2455 H 1 UNL111111111 0.1457 30 H -4.6481 -0.4861 0.1076 H 1 UNL111111111 0.1399 31 H -4.2664 -1.1018 -1.5366 H 1 UNL111111111 0.1411 @BOND 1 1 9 1 2 1 13 1 3 2 14 2 4 3 15 1 5 3 17 1 6 4 16 1 7 4 28 1 8 5 15 2 9 6 16 2 10 7 8 1 11 7 10 1 12 7 11 1 13 7 18 1 14 8 9 1 15 8 14 1 16 8 19 1 17 9 12 1 18 9 20 1 19 10 13 2 20 10 15 1 21 11 16 1 22 11 21 1 23 11 22 1 24 12 23 1 25 12 24 1 26 12 25 1 27 13 26 1 28 14 27 1 29 17 29 1 30 17 30 1 31 17 31 1