@MOLECULE (8r,9z,12z)-8-hydroxy-9,12-octadecadienoic acid 53 52 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2183 3.4085 -0.4066 O.3 1 UNL1111111111 -0.5671 2 O 6.1293 -0.2262 0.2322 O.3 1 UNL1111111111 -0.5765 3 O 5.5332 1.7558 1.0518 O.2 1 UNL1111111111 -0.5064 4 C 0.3924 2.0267 0.1338 C.3 1 UNL1111111111 -0.2629 5 C -0.9842 1.5972 -0.3866 C.3 1 UNL1111111111 -0.2772 6 C 1.4223 0.9156 -0.0979 C.3 1 UNL1111111111 -0.2757 7 C -2.0236 2.6831 -0.1050 C.3 1 UNL1111111111 -0.2948 8 C 2.8094 1.3591 0.3742 C.3 1 UNL1111111111 -0.2569 9 C -3.4252 2.2365 -0.5560 C.3 1 UNL1111111111 0.1560 10 C 3.8451 0.2631 0.1090 C.3 1 UNL1111111111 -0.3478 11 C -3.9499 1.1408 0.3225 C.2 1 UNL1111111111 -0.2558 12 C 0.2056 -2.8820 0.5550 C.3 1 UNL1111111111 -0.2644 13 C -0.0522 -2.4633 -0.8981 C.3 1 UNL1111111111 -0.2735 14 C -1.0987 -3.3015 1.2513 C.3 1 UNL1111111111 -0.2848 15 C 1.2641 -2.3074 -1.6696 C.3 1 UNL1111111111 -0.2530 16 C -3.9122 -0.1442 -0.0346 C.2 1 UNL1111111111 -0.1201 17 C -4.3703 -1.2535 0.8587 C.3 1 UNL1111111111 -0.2881 18 C -2.1009 -2.1937 1.2488 C.2 1 UNL1111111111 -0.1439 19 C 5.2016 0.7261 0.5287 C.2 1 UNL1111111111 0.6472 20 C -3.3685 -2.3683 0.8632 C.2 1 UNL1111111111 -0.1775 21 C 1.0172 -1.6852 -3.0437 C.3 1 UNL1111111111 -0.4413 22 H 0.3319 2.2702 1.2115 H 1 UNL1111111111 0.1406 23 H 0.7134 2.9580 -0.3700 H 1 UNL1111111111 0.1407 24 H -1.2897 0.6459 0.0934 H 1 UNL1111111111 0.1423 25 H -0.9329 1.3855 -1.4708 H 1 UNL1111111111 0.1353 26 H 1.1102 -0.0035 0.4347 H 1 UNL1111111111 0.1401 27 H 1.4509 0.6478 -1.1720 H 1 UNL1111111111 0.1409 28 H -2.0456 2.9405 0.9712 H 1 UNL1111111111 0.1542 29 H -1.7628 3.6257 -0.6260 H 1 UNL1111111111 0.1574 30 H 2.7886 1.6121 1.4533 H 1 UNL1111111111 0.1539 31 H 3.1085 2.2968 -0.1364 H 1 UNL1111111111 0.1532 32 H -3.4393 1.9692 -1.6370 H 1 UNL1111111111 0.1194 33 H 3.5817 -0.6724 0.6492 H 1 UNL1111111111 0.1801 34 H 3.8587 -0.0191 -0.9671 H 1 UNL1111111111 0.1814 35 H -4.3306 1.4785 1.2840 H 1 UNL1111111111 0.1615 36 H 0.6821 -2.0531 1.1109 H 1 UNL1111111111 0.1352 37 H 0.9247 -3.7224 0.5860 H 1 UNL1111111111 0.1373 38 H -0.6243 -1.5157 -0.9182 H 1 UNL1111111111 0.1408 39 H -0.6977 -3.2070 -1.4012 H 1 UNL1111111111 0.1402 40 H -0.8825 -3.5985 2.3000 H 1 UNL1111111111 0.1485 41 H -1.5012 -4.2136 0.7667 H 1 UNL1111111111 0.1442 42 H 1.9741 -1.6843 -1.0940 H 1 UNL1111111111 0.1321 43 H 1.7536 -3.2933 -1.7826 H 1 UNL1111111111 0.1343 44 H -3.5291 -0.4699 -1.0019 H 1 UNL1111111111 0.1475 45 H -5.3638 -1.6159 0.5132 H 1 UNL1111111111 0.1552 46 H -4.5431 -0.8974 1.8979 H 1 UNL1111111111 0.1578 47 H -5.1654 3.1987 -0.5008 H 1 UNL1111111111 0.3149 48 H -1.7262 -1.2279 1.5849 H 1 UNL1111111111 0.1489 49 H -3.7444 -3.3306 0.5267 H 1 UNL1111111111 0.1434 50 H 0.5759 -0.6855 -2.9599 H 1 UNL1111111111 0.1425 51 H 1.9496 -1.5890 -3.6107 H 1 UNL1111111111 0.1410 52 H 0.3315 -2.2966 -3.6413 H 1 UNL1111111111 0.1441 53 H 7.0502 0.0219 0.4860 H 1 UNL1111111111 0.3558 @BOND 1 1 9 1 2 1 47 1 3 2 19 1 4 2 53 1 5 3 19 2 6 4 5 1 7 4 6 1 8 4 22 1 9 4 23 1 10 5 7 1 11 5 24 1 12 5 25 1 13 6 8 1 14 6 26 1 15 6 27 1 16 7 9 1 17 7 28 1 18 7 29 1 19 8 10 1 20 8 30 1 21 8 31 1 22 9 11 1 23 9 32 1 24 10 19 1 25 10 33 1 26 10 34 1 27 11 16 2 28 11 35 1 29 12 13 1 30 12 14 1 31 12 36 1 32 12 37 1 33 13 15 1 34 13 38 1 35 13 39 1 36 14 18 1 37 14 40 1 38 14 41 1 39 15 21 1 40 15 42 1 41 15 43 1 42 16 17 1 43 16 44 1 44 17 20 1 45 17 45 1 46 17 46 1 47 18 20 2 48 18 48 1 49 20 49 1 50 21 50 1 51 21 51 1 52 21 52 1