@MOLECULE (5e,9z,11e)-9-acetyl-8-formyl-5,9,11-heptadecatrienoic acid 54 53 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3377 -1.0392 0.6992 O.2 1 UNL1111 -0.4324 2 O 1.7791 0.4794 -2.1050 O.2 1 UNL1111 -0.4502 3 O -1.7568 -0.4766 -2.3408 O.3 1 UNL1111 -0.5737 4 O -3.2218 1.1694 -2.0600 O.2 1 UNL1111 -0.5279 5 C 3.4166 0.3585 0.6578 C.3 1 UNL1111 -0.2172 6 C -3.2039 -2.5102 0.9802 C.3 1 UNL1111 -0.2646 7 C -3.4068 -0.9945 0.8667 C.3 1 UNL1111 -0.2710 8 C 2.8887 1.3505 1.7138 C.3 1 UNL1111 -0.2722 9 C -1.9417 -2.9501 0.2207 C.3 1 UNL1111 -0.2902 10 C 2.3085 -0.4175 0.0130 C.2 1 UNL1111 -0.1483 11 C -4.6340 -0.5344 1.6620 C.3 1 UNL1111 -0.2526 12 C 1.9335 2.2998 1.0611 C.2 1 UNL1111 -0.1737 13 C -0.3417 3.1549 0.5490 C.3 1 UNL1111 -0.2783 14 C -0.7236 -2.3322 0.8206 C.2 1 UNL1111 -0.0806 15 C -1.4922 2.3670 -0.0934 C.3 1 UNL1111 -0.2458 16 C 1.3601 -1.0708 0.6993 C.2 1 UNL1111 -0.1163 17 C 0.6125 2.2443 1.2519 C.2 1 UNL1111 -0.1376 18 C 0.2290 -1.7420 0.0835 C.2 1 UNL1111 -0.2307 19 C -4.8123 0.9793 1.5414 C.3 1 UNL1111 -0.4423 20 C 4.3655 -0.6473 1.2915 C.2 1 UNL1111 0.3436 21 C 2.3472 -0.3779 -1.4769 C.2 1 UNL1111 0.5038 22 C -0.9715 1.3894 -1.1487 C.3 1 UNL1111 -0.3585 23 C 3.1638 -1.4501 -2.1258 C.3 1 UNL1111 -0.5493 24 C -2.1084 0.7529 -1.8666 C.2 1 UNL1111 0.6582 25 H 3.9785 0.9461 -0.1186 H 1 UNL1111 0.1809 26 H -4.0857 -3.0411 0.5753 H 1 UNL1111 0.1371 27 H -3.1344 -2.8076 2.0425 H 1 UNL1111 0.1341 28 H -2.5045 -0.4640 1.2261 H 1 UNL1111 0.1377 29 H -3.5206 -0.7075 -0.1974 H 1 UNL1111 0.1469 30 H 3.7365 1.9097 2.1612 H 1 UNL1111 0.1491 31 H 2.4112 0.8103 2.5544 H 1 UNL1111 0.1442 32 H -2.0415 -2.6851 -0.8534 H 1 UNL1111 0.1581 33 H -1.8513 -4.0561 0.2452 H 1 UNL1111 0.1495 34 H -5.5396 -1.0517 1.2928 H 1 UNL1111 0.1343 35 H -4.5316 -0.8214 2.7247 H 1 UNL1111 0.1293 36 H 2.3931 3.0188 0.3860 H 1 UNL1111 0.1495 37 H 0.1730 3.7601 -0.2256 H 1 UNL1111 0.1504 38 H -0.7535 3.8916 1.2712 H 1 UNL1111 0.1483 39 H -2.0621 1.8187 0.6826 H 1 UNL1111 0.1430 40 H -2.2176 3.0699 -0.5543 H 1 UNL1111 0.1586 41 H -0.6691 -2.3791 1.9081 H 1 UNL1111 0.1408 42 H 1.3860 -1.0921 1.7931 H 1 UNL1111 0.1493 43 H 0.1508 1.5207 1.9209 H 1 UNL1111 0.1425 44 H 0.1607 -1.7041 -1.0075 H 1 UNL1111 0.1739 45 H -3.9759 1.5203 1.9959 H 1 UNL1111 0.1379 46 H -4.8743 1.2897 0.4891 H 1 UNL1111 0.1573 47 H -5.7304 1.3136 2.0354 H 1 UNL1111 0.1398 48 H 4.1211 -1.0115 2.2950 H 1 UNL1111 0.1125 49 H -0.3015 1.8983 -1.8824 H 1 UNL1111 0.2041 50 H -0.3010 0.6258 -0.6880 H 1 UNL1111 0.1992 51 H 2.7286 -2.4436 -1.9470 H 1 UNL1111 0.1797 52 H 4.1904 -1.4721 -1.7241 H 1 UNL1111 0.1892 53 H 3.2321 -1.3070 -3.2140 H 1 UNL1111 0.1814 54 H -2.4672 -0.9111 -2.8697 H 1 UNL1111 0.3494 @BOND 1 1 20 2 2 2 21 2 3 3 24 1 4 3 54 1 5 4 24 2 6 5 8 1 7 5 10 1 8 5 20 1 9 5 25 1 10 6 7 1 11 6 9 1 12 6 26 1 13 6 27 1 14 7 11 1 15 7 28 1 16 7 29 1 17 8 12 1 18 8 30 1 19 8 31 1 20 9 14 1 21 9 32 1 22 9 33 1 23 10 16 2 24 10 21 1 25 11 19 1 26 11 34 1 27 11 35 1 28 12 17 2 29 12 36 1 30 13 15 1 31 13 17 1 32 13 37 1 33 13 38 1 34 14 18 2 35 14 41 1 36 15 22 1 37 15 39 1 38 15 40 1 39 16 18 1 40 16 42 1 41 17 43 1 42 18 44 1 43 19 45 1 44 19 46 1 45 19 47 1 46 20 48 1 47 21 23 1 48 22 24 1 49 22 49 1 50 22 50 1 51 23 51 1 52 23 52 1 53 23 53 1