@MOLECULE 7,8-dihydroxy-9,12-octadecadienoic acid 54 53 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1214 -2.5627 0.1379 O.3 1 UNL1111111111 -0.5613 2 O 5.5517 -0.4108 -0.9107 O.3 1 UNL1111111111 -0.5783 3 O -4.5443 -2.6066 0.1887 O.3 1 UNL1111111111 -0.5723 4 O -3.4371 -1.8833 -1.6016 O.2 1 UNL1111111111 -0.5142 5 C 2.5821 -1.1545 1.2209 C.3 1 UNL1111111111 -0.3049 6 C 1.4795 -1.5688 0.2415 C.3 1 UNL1111111111 -0.2594 7 C 3.9756 -1.2283 0.5887 C.3 1 UNL1111111111 0.1380 8 C 0.1117 -1.5695 0.9356 C.3 1 UNL1111111111 -0.2732 9 C 4.1628 -0.2791 -0.6243 C.3 1 UNL1111111111 0.0906 10 C -0.9922 -1.9152 -0.0689 C.3 1 UNL1111111111 -0.2524 11 C -2.3704 -1.8376 0.5940 C.3 1 UNL1111111111 -0.3530 12 C 3.8373 1.1366 -0.2734 C.2 1 UNL1111111111 -0.2661 13 C -2.0733 1.9134 -0.0393 C.3 1 UNL1111111111 -0.2673 14 C -3.5160 1.8851 0.4760 C.3 1 UNL1111111111 -0.2738 15 C -1.1047 2.3750 1.0618 C.3 1 UNL1111111111 -0.2851 16 C 2.7778 1.7761 -0.7734 C.2 1 UNL1111111111 -0.1012 17 C -4.4772 1.4500 -0.6380 C.3 1 UNL1111111111 -0.2574 18 C 2.4151 3.1754 -0.3901 C.3 1 UNL1111111111 -0.2915 19 C 0.3005 2.2481 0.5693 C.2 1 UNL1111111111 -0.1587 20 C -3.4410 -2.0871 -0.4162 C.2 1 UNL1111111111 0.6498 21 C 1.0107 3.2855 0.1189 C.2 1 UNL1111111111 -0.1678 22 C -5.9003 1.2982 -0.1027 C.3 1 UNL1111111111 -0.4397 23 H 2.5625 -1.8275 2.1030 H 1 UNL1111111111 0.1552 24 H 2.4021 -0.1326 1.6045 H 1 UNL1111111111 0.1449 25 H 1.7073 -2.5770 -0.1636 H 1 UNL1111111111 0.1632 26 H 1.4645 -0.8900 -0.6306 H 1 UNL1111111111 0.1323 27 H 4.7730 -1.0349 1.3435 H 1 UNL1111111111 0.1299 28 H 0.1126 -2.2966 1.7696 H 1 UNL1111111111 0.1404 29 H -0.0836 -0.5819 1.3946 H 1 UNL1111111111 0.1361 30 H 3.6093 -0.6583 -1.5128 H 1 UNL1111111111 0.1377 31 H -0.8238 -2.9276 -0.4866 H 1 UNL1111111111 0.1504 32 H -0.9506 -1.2289 -0.9399 H 1 UNL1111111111 0.1560 33 H -2.4473 -2.5559 1.4381 H 1 UNL1111111111 0.1823 34 H -2.5327 -0.8328 1.0492 H 1 UNL1111111111 0.1839 35 H 4.5259 1.5963 0.4329 H 1 UNL1111111111 0.1629 36 H -1.7787 0.9127 -0.4101 H 1 UNL1111111111 0.1435 37 H -1.9926 2.5872 -0.9134 H 1 UNL1111111111 0.1433 38 H 4.9662 -2.6528 -0.3529 H 1 UNL1111111111 0.3300 39 H -3.6024 1.2026 1.3411 H 1 UNL1111111111 0.1314 40 H -3.8062 2.8834 0.8535 H 1 UNL1111111111 0.1374 41 H -1.2472 1.7673 1.9777 H 1 UNL1111111111 0.1418 42 H -1.3423 3.4150 1.3598 H 1 UNL1111111111 0.1438 43 H 2.0976 1.3118 -1.4897 H 1 UNL1111111111 0.1508 44 H -4.1376 0.4962 -1.0885 H 1 UNL1111111111 0.1452 45 H -4.4584 2.1872 -1.4628 H 1 UNL1111111111 0.1368 46 H 5.8373 0.2619 -1.5565 H 1 UNL1111111111 0.3246 47 H 3.1092 3.5799 0.3812 H 1 UNL1111111111 0.1585 48 H 2.5504 3.8406 -1.2743 H 1 UNL1111111111 0.1595 49 H 0.7003 1.2337 0.5869 H 1 UNL1111111111 0.1531 50 H 0.6067 4.2964 0.1065 H 1 UNL1111111111 0.1438 51 H -6.2748 2.2398 0.3136 H 1 UNL1111111111 0.1414 52 H -6.5901 0.9916 -0.8967 H 1 UNL1111111111 0.1422 53 H -5.9539 0.5428 0.6890 H 1 UNL1111111111 0.1418 54 H -5.2945 -2.7778 -0.4300 H 1 UNL1111111111 0.3549 @BOND 1 1 7 1 2 1 38 1 3 2 9 1 4 2 46 1 5 3 20 1 6 3 54 1 7 4 20 2 8 5 6 1 9 5 7 1 10 5 23 1 11 5 24 1 12 6 8 1 13 6 25 1 14 6 26 1 15 7 9 1 16 7 27 1 17 8 10 1 18 8 28 1 19 8 29 1 20 9 12 1 21 9 30 1 22 10 11 1 23 10 31 1 24 10 32 1 25 11 20 1 26 11 33 1 27 11 34 1 28 12 16 2 29 12 35 1 30 13 14 1 31 13 15 1 32 13 36 1 33 13 37 1 34 14 17 1 35 14 39 1 36 14 40 1 37 15 19 1 38 15 41 1 39 15 42 1 40 16 18 1 41 16 43 1 42 17 22 1 43 17 44 1 44 17 45 1 45 18 21 1 46 18 47 1 47 18 48 1 48 19 21 2 49 19 49 1 50 21 50 1 51 22 51 1 52 22 52 1 53 22 53 1