@MOLECULE methyl 9,12,15-octadecatrienoate 53 52 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.1045 0.1446 0.6702 O.3 1 UNL111111111 -0.4257 2 O -4.6083 1.3102 -1.1845 O.2 1 UNL111111111 -0.5033 3 C 0.5631 2.0386 -0.4039 C.3 1 UNL111111111 -0.2698 4 C 1.8980 2.0471 0.3502 C.3 1 UNL111111111 -0.2791 5 C -0.5901 1.6820 0.5437 C.3 1 UNL111111111 -0.2686 6 C 3.0104 2.6563 -0.5123 C.3 1 UNL111111111 -0.2587 7 C -1.8847 1.4577 -0.2446 C.3 1 UNL111111111 -0.2563 8 C 4.3934 2.4472 0.1324 C.3 1 UNL111111111 -0.2827 9 C -3.0738 1.2923 0.7073 C.3 1 UNL111111111 -0.3522 10 C 4.8663 1.0529 -0.1277 C.2 1 UNL111111111 -0.1644 11 C -4.3047 0.9549 -0.0766 C.2 1 UNL111111111 0.6034 12 C 4.7186 0.0594 0.7530 C.2 1 UNL111111111 -0.1558 13 C 5.1114 -1.3534 0.4501 C.3 1 UNL111111111 -0.2868 14 C 3.9141 -2.1781 0.0809 C.2 1 UNL111111111 -0.1601 15 C 2.9002 -1.7036 -0.6475 C.2 1 UNL111111111 -0.1555 16 C 1.7103 -2.5272 -1.0268 C.3 1 UNL111111111 -0.2879 17 C -6.3265 -0.2640 0.0668 C.3 1 UNL111111111 -0.1688 18 C 0.4848 -1.9955 -0.3513 C.2 1 UNL111111111 -0.1596 19 C -0.4679 -2.7893 0.1441 C.2 1 UNL111111111 -0.1638 20 C -1.6975 -2.2577 0.8082 C.3 1 UNL111111111 -0.2578 21 C -2.9188 -2.4837 -0.0866 C.3 1 UNL111111111 -0.4370 22 H 0.3775 3.0266 -0.8654 H 1 UNL111111111 0.1391 23 H 0.6106 1.3184 -1.2425 H 1 UNL111111111 0.1390 24 H 2.1710 1.0134 0.6431 H 1 UNL111111111 0.1471 25 H 1.8034 2.6125 1.2954 H 1 UNL111111111 0.1356 26 H -0.3364 0.7755 1.1263 H 1 UNL111111111 0.1392 27 H -0.7261 2.4900 1.2867 H 1 UNL111111111 0.1382 28 H 2.9977 2.2093 -1.5245 H 1 UNL111111111 0.1403 29 H 2.8253 3.7368 -0.6558 H 1 UNL111111111 0.1334 30 H -1.7852 0.5637 -0.8932 H 1 UNL111111111 0.1511 31 H -2.0724 2.3026 -0.9377 H 1 UNL111111111 0.1570 32 H 4.3437 2.6662 1.2165 H 1 UNL111111111 0.1447 33 H 5.1151 3.1801 -0.2803 H 1 UNL111111111 0.1408 34 H -3.2520 2.2290 1.2784 H 1 UNL111111111 0.1763 35 H -2.8665 0.5140 1.4730 H 1 UNL111111111 0.1782 36 H 5.3123 0.8954 -1.1074 H 1 UNL111111111 0.1426 37 H 4.2710 0.2084 1.7328 H 1 UNL111111111 0.1457 38 H 5.6341 -1.7952 1.3253 H 1 UNL111111111 0.1491 39 H 5.8522 -1.3986 -0.3792 H 1 UNL111111111 0.1547 40 H 3.9377 -3.2040 0.4408 H 1 UNL111111111 0.1431 41 H 2.8759 -0.6721 -1.0005 H 1 UNL111111111 0.1528 42 H 1.5663 -2.4941 -2.1316 H 1 UNL111111111 0.1583 43 H 1.8670 -3.6001 -0.7903 H 1 UNL111111111 0.1496 44 H -6.7837 -0.8970 0.8357 H 1 UNL111111111 0.1448 45 H -6.1249 -0.8287 -0.8499 H 1 UNL111111111 0.1400 46 H -6.9493 0.6092 -0.1542 H 1 UNL111111111 0.1397 47 H 0.4245 -0.9092 -0.2950 H 1 UNL111111111 0.1507 48 H -0.4123 -3.8734 0.0838 H 1 UNL111111111 0.1410 49 H -1.8473 -2.7559 1.7884 H 1 UNL111111111 0.1412 50 H -1.5948 -1.1784 1.0401 H 1 UNL111111111 0.1388 51 H -2.7671 -2.0484 -1.0813 H 1 UNL111111111 0.1475 52 H -3.8164 -2.0223 0.3433 H 1 UNL111111111 0.1483 53 H -3.1246 -3.5504 -0.2233 H 1 UNL111111111 0.1424 @BOND 1 1 11 1 2 1 17 1 3 2 11 2 4 3 4 1 5 3 5 1 6 3 22 1 7 3 23 1 8 4 6 1 9 4 24 1 10 4 25 1 11 5 7 1 12 5 26 1 13 5 27 1 14 6 8 1 15 6 28 1 16 6 29 1 17 7 9 1 18 7 30 1 19 7 31 1 20 8 10 1 21 8 32 1 22 8 33 1 23 9 11 1 24 9 34 1 25 9 35 1 26 10 12 2 27 10 36 1 28 12 13 1 29 12 37 1 30 13 14 1 31 13 38 1 32 13 39 1 33 14 15 2 34 14 40 1 35 15 16 1 36 15 41 1 37 16 18 1 38 16 42 1 39 16 43 1 40 17 44 1 41 17 45 1 42 17 46 1 43 18 19 2 44 18 47 1 45 19 20 1 46 19 48 1 47 20 21 1 48 20 49 1 49 20 50 1 50 21 51 1 51 21 52 1 52 21 53 1