@MOLECULE (2e,4e,7s)-11-methoxy-3,7,11-trimethyl-2,4-dodecadienoic acid 47 46 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.5749 -0.5906 1.6515 C.3 1 UNL1111111111 -0.1907 2 O 5.5451 -0.4998 0.6916 O.3 1 UNL1111111111 -0.4134 3 C 5.4197 0.7339 -0.0013 C.3 1 UNL1111111111 0.3121 4 C 5.1508 1.8902 0.9665 C.3 1 UNL1111111111 -0.5042 5 C 6.6721 1.0061 -0.8458 C.3 1 UNL1111111111 -0.5088 6 C 4.2108 0.4594 -0.9284 C.3 1 UNL1111111111 -0.3085 7 C 2.9681 0.0376 -0.1379 C.3 1 UNL1111111111 -0.2623 8 C 1.8056 -0.2880 -1.0834 C.3 1 UNL1111111111 -0.2903 9 C 0.5527 -0.7195 -0.2964 C.3 1 UNL1111111111 -0.0713 10 C 0.7370 -2.1241 0.2874 C.3 1 UNL1111111111 -0.4530 11 C -0.6788 -0.6868 -1.2275 C.3 1 UNL1111111111 -0.3170 12 C -1.9603 -0.7206 -0.4664 C.2 1 UNL1111111111 -0.0690 13 C -3.1310 -0.3636 -1.0099 C.2 1 UNL1111111111 -0.2659 14 C -4.3836 -0.3537 -0.2517 C.2 1 UNL1111111111 0.2023 15 C -4.7041 -1.5523 0.5659 C.3 1 UNL1111111111 -0.4784 16 C -5.1906 0.7256 -0.3165 C.2 1 UNL1111111111 -0.3886 17 C -6.4376 0.8134 0.4246 C.2 1 UNL1111111111 0.6684 18 O -7.0685 1.9980 0.1757 O.3 1 UNL1111111111 -0.5613 19 O -6.9443 0.0203 1.1831 O.2 1 UNL1111111111 -0.5405 20 H 6.4233 0.1223 2.4668 H 1 UNL1111111111 0.1197 21 H 6.4660 -1.6186 2.0221 H 1 UNL1111111111 0.1415 22 H 7.5592 -0.4580 1.1943 H 1 UNL1111111111 0.1194 23 H 6.0580 2.2049 1.4908 H 1 UNL1111111111 0.1481 24 H 4.7559 2.7638 0.4383 H 1 UNL1111111111 0.1533 25 H 4.4158 1.5979 1.7265 H 1 UNL1111111111 0.1600 26 H 6.9601 0.1100 -1.4084 H 1 UNL1111111111 0.1594 27 H 6.4996 1.8141 -1.5630 H 1 UNL1111111111 0.1518 28 H 7.5274 1.2937 -0.2271 H 1 UNL1111111111 0.1495 29 H 4.0002 1.3597 -1.5312 H 1 UNL1111111111 0.1409 30 H 4.4836 -0.3420 -1.6427 H 1 UNL1111111111 0.1502 31 H 3.2127 -0.8435 0.4895 H 1 UNL1111111111 0.1568 32 H 2.6719 0.8360 0.5667 H 1 UNL1111111111 0.1357 33 H 1.5779 0.5995 -1.7034 H 1 UNL1111111111 0.1348 34 H 2.1022 -1.0848 -1.7897 H 1 UNL1111111111 0.1407 35 H 0.3897 0.0052 0.5377 H 1 UNL1111111111 0.1359 36 H -0.1513 -2.4550 0.8349 H 1 UNL1111111111 0.1404 37 H 0.9363 -2.8630 -0.4966 H 1 UNL1111111111 0.1457 38 H 1.5820 -2.1575 0.9858 H 1 UNL1111111111 0.1500 39 H -0.6374 0.2172 -1.8710 H 1 UNL1111111111 0.1542 40 H -0.6370 -1.5437 -1.9335 H 1 UNL1111111111 0.1605 41 H -1.8879 -1.0470 0.5730 H 1 UNL1111111111 0.1519 42 H -3.2101 -0.0297 -2.0453 H 1 UNL1111111111 0.1671 43 H -5.7050 -1.9523 0.3183 H 1 UNL1111111111 0.1886 44 H -3.9851 -2.3706 0.4482 H 1 UNL1111111111 0.1574 45 H -4.7647 -1.3011 1.6399 H 1 UNL1111111111 0.1850 46 H -4.9425 1.5979 -0.9238 H 1 UNL1111111111 0.1920 47 H -7.9209 2.0914 0.6649 H 1 UNL1111111111 0.3500 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 3 4 1 7 3 5 1 8 3 6 1 9 4 23 1 10 4 24 1 11 4 25 1 12 5 26 1 13 5 27 1 14 5 28 1 15 6 7 1 16 6 29 1 17 6 30 1 18 7 8 1 19 7 31 1 20 7 32 1 21 8 9 1 22 8 33 1 23 8 34 1 24 9 10 1 25 9 11 1 26 9 35 1 27 10 36 1 28 10 37 1 29 10 38 1 30 11 12 1 31 11 39 1 32 11 40 1 33 12 13 2 34 12 41 1 35 13 14 1 36 13 42 1 37 14 15 1 38 14 16 2 39 15 43 1 40 15 44 1 41 15 45 1 42 16 17 1 43 16 46 1 44 17 18 1 45 17 19 2 46 18 47 1