@MOLECULE 9e,12e-octadecadienoic acid 52 51 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3555 -3.5784 -0.2748 O.3 1 UNL1111111111 -0.5763 2 O 6.4159 -1.6243 -0.3825 O.2 1 UNL1111111111 -0.5064 3 C 2.6159 1.9150 0.3030 C.3 1 UNL1111111111 -0.2714 4 C 1.2247 2.4569 0.6502 C.3 1 UNL1111111111 -0.2748 5 C 2.6294 0.3834 0.3932 C.3 1 UNL1111111111 -0.2684 6 C 1.1854 3.9830 0.5089 C.3 1 UNL1111111111 -0.2614 7 C 4.0178 -0.1632 0.0457 C.3 1 UNL1111111111 -0.2570 8 C -0.2088 4.5355 0.8496 C.3 1 UNL1111111111 -0.2807 9 C 4.0213 -1.6934 0.0972 C.3 1 UNL1111111111 -0.3479 10 C -3.9749 -1.5271 -0.1593 C.3 1 UNL1111111111 -0.2699 11 C -4.0366 -3.0593 -0.1240 C.3 1 UNL1111111111 -0.2745 12 C -1.2255 4.0338 -0.1249 C.2 1 UNL1111111111 -0.1601 13 C -3.0456 -1.0482 -1.2826 C.3 1 UNL1111111111 -0.2765 14 C -4.9598 -3.5382 1.0044 C.3 1 UNL1111111111 -0.2499 15 C -2.3013 3.3327 0.2430 C.2 1 UNL1111111111 -0.1611 16 C -3.2964 2.8051 -0.7441 C.3 1 UNL1111111111 -0.2860 17 C -2.9620 0.4373 -1.4242 C.2 1 UNL1111111111 -0.1604 18 C 5.3856 -2.2179 -0.2078 C.2 1 UNL1111111111 0.6467 19 C -3.4392 1.3259 -0.5494 C.2 1 UNL1111111111 -0.1608 20 C -5.0145 -5.0651 1.0527 C.3 1 UNL1111111111 -0.4402 21 H 2.9057 2.2383 -0.7144 H 1 UNL1111111111 0.1382 22 H 3.3727 2.3449 0.9853 H 1 UNL1111111111 0.1373 23 H 0.4594 2.0004 -0.0081 H 1 UNL1111111111 0.1468 24 H 0.9445 2.1633 1.6784 H 1 UNL1111111111 0.1367 25 H 2.3353 0.0637 1.4106 H 1 UNL1111111111 0.1378 26 H 1.8685 -0.0391 -0.2904 H 1 UNL1111111111 0.1395 27 H 1.4658 4.2759 -0.5202 H 1 UNL1111111111 0.1374 28 H 1.9397 4.4445 1.1733 H 1 UNL1111111111 0.1346 29 H 4.7784 0.2443 0.7420 H 1 UNL1111111111 0.1541 30 H 4.3296 0.1854 -0.9590 H 1 UNL1111111111 0.1515 31 H -0.1870 5.6450 0.8288 H 1 UNL1111111111 0.1445 32 H -0.4734 4.2661 1.8911 H 1 UNL1111111111 0.1432 33 H 3.2815 -2.1166 -0.6175 H 1 UNL1111111111 0.1818 34 H 3.6951 -2.0578 1.0964 H 1 UNL1111111111 0.1813 35 H -3.6202 -1.1421 0.8154 H 1 UNL1111111111 0.1394 36 H -4.9892 -1.1101 -0.3060 H 1 UNL1111111111 0.1404 37 H -4.3944 -3.4493 -1.0948 H 1 UNL1111111111 0.1367 38 H -3.0226 -3.4777 0.0154 H 1 UNL1111111111 0.1356 39 H -1.0151 4.2709 -1.1654 H 1 UNL1111111111 0.1435 40 H -2.0227 -1.4500 -1.1126 H 1 UNL1111111111 0.1487 41 H -3.3797 -1.4899 -2.2463 H 1 UNL1111111111 0.1448 42 H -5.9773 -3.1281 0.8601 H 1 UNL1111111111 0.1344 43 H -4.6080 -3.1419 1.9756 H 1 UNL1111111111 0.1337 44 H -2.5127 3.0900 1.2818 H 1 UNL1111111111 0.1452 45 H -3.0054 3.0512 -1.7861 H 1 UNL1111111111 0.1480 46 H -4.2785 3.3068 -0.5947 H 1 UNL1111111111 0.1544 47 H -2.4476 0.7602 -2.3308 H 1 UNL1111111111 0.1410 48 H -3.9470 1.0381 0.3675 H 1 UNL1111111111 0.1458 49 H -5.3855 -5.4828 0.1100 H 1 UNL1111111111 0.1426 50 H -5.6789 -5.4137 1.8509 H 1 UNL1111111111 0.1405 51 H -4.0243 -5.4963 1.2370 H 1 UNL1111111111 0.1420 52 H 6.2326 -3.9867 -0.4709 H 1 UNL1111111111 0.3556 @BOND 1 1 18 1 2 1 52 1 3 2 18 2 4 3 4 1 5 3 5 1 6 3 21 1 7 3 22 1 8 4 6 1 9 4 23 1 10 4 24 1 11 5 7 1 12 5 25 1 13 5 26 1 14 6 8 1 15 6 27 1 16 6 28 1 17 7 9 1 18 7 29 1 19 7 30 1 20 8 12 1 21 8 31 1 22 8 32 1 23 9 18 1 24 9 33 1 25 9 34 1 26 10 11 1 27 10 13 1 28 10 35 1 29 10 36 1 30 11 14 1 31 11 37 1 32 11 38 1 33 12 15 2 34 12 39 1 35 13 17 1 36 13 40 1 37 13 41 1 38 14 20 1 39 14 42 1 40 14 43 1 41 15 16 1 42 15 44 1 43 16 19 1 44 16 45 1 45 16 46 1 46 17 19 2 47 17 47 1 48 19 48 1 49 20 49 1 50 20 50 1 51 20 51 1