@MOLECULE 3-octenoic acid 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2762 0.7096 0.2124 O.3 1 UNL1111111111 -0.5741 2 O -3.3853 -1.2870 -0.2088 O.2 1 UNL1111111111 -0.5003 3 C 2.8173 0.3415 -0.0001 C.3 1 UNL1111111111 -0.2668 4 C 1.5956 -0.4292 0.5230 C.3 1 UNL1111111111 -0.2830 5 C 4.0907 -0.5035 0.1296 C.3 1 UNL1111111111 -0.2516 6 C 0.3557 0.3887 0.3681 C.2 1 UNL1111111111 -0.1408 7 C 5.3044 0.2572 -0.4041 C.3 1 UNL1111111111 -0.4399 8 C -0.7694 -0.1004 -0.1608 C.2 1 UNL1111111111 -0.1723 9 C -2.0016 0.7271 -0.3280 C.3 1 UNL1111111111 -0.3470 10 C -3.2307 -0.0998 -0.1151 C.2 1 UNL1111111111 0.6516 11 H 2.9357 1.2911 0.5540 H 1 UNL1111111111 0.1363 12 H 2.6572 0.6261 -1.0572 H 1 UNL1111111111 0.1406 13 H 1.7382 -0.6858 1.5946 H 1 UNL1111111111 0.1518 14 H 1.5115 -1.4026 -0.0018 H 1 UNL1111111111 0.1493 15 H 4.2548 -0.7824 1.1876 H 1 UNL1111111111 0.1347 16 H 3.9711 -1.4564 -0.4200 H 1 UNL1111111111 0.1358 17 H 0.4351 1.4156 0.7215 H 1 UNL1111111111 0.1442 18 H 5.1817 0.5173 -1.4615 H 1 UNL1111111111 0.1431 19 H 6.2181 -0.3416 -0.3168 H 1 UNL1111111111 0.1418 20 H 5.4680 1.1892 0.1480 H 1 UNL1111111111 0.1425 21 H -0.8532 -1.1313 -0.5097 H 1 UNL1111111111 0.1699 22 H -2.0098 1.6102 0.3516 H 1 UNL1111111111 0.1878 23 H -2.0307 1.1617 -1.3573 H 1 UNL1111111111 0.1903 24 H -5.1238 0.2246 0.3591 H 1 UNL1111111111 0.3560 @BOND 1 1 10 1 2 1 24 1 3 2 10 2 4 3 4 1 5 3 5 1 6 3 11 1 7 3 12 1 8 4 6 1 9 4 13 1 10 4 14 1 11 5 7 1 12 5 15 1 13 5 16 1 14 6 8 2 15 6 17 1 16 7 18 1 17 7 19 1 18 7 20 1 19 8 9 1 20 8 21 1 21 9 10 1 22 9 22 1 23 9 23 1