@MOLECULE (9s,10r,11e,13s)-9,10,13-trihydroxy-11-octadecenoic acid 57 56 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.3094 1.6875 -0.5863 O.3 1 UNL1111111111 -0.5589 2 O -4.2131 -0.8440 -1.7436 O.3 1 UNL1111111111 -0.5567 3 O 0.0118 -3.8145 -1.5554 O.3 1 UNL1111111111 -0.5607 4 O 4.9964 -0.5068 -1.3942 O.3 1 UNL1111111111 -0.5714 5 O 4.2694 0.0380 0.6373 O.2 1 UNL1111111111 -0.5144 6 C -1.4600 2.0550 -0.1650 C.3 1 UNL1111111111 -0.2613 7 C -2.4234 1.3229 0.7748 C.3 1 UNL1111111111 -0.3073 8 C -0.3949 2.8232 0.6252 C.3 1 UNL1111111111 -0.2707 9 C -3.5650 0.6430 0.0121 C.3 1 UNL1111111111 0.1090 10 C 0.5385 3.6172 -0.2998 C.3 1 UNL1111111111 -0.2689 11 C -3.0676 -0.3232 -1.0944 C.3 1 UNL1111111111 0.0923 12 C 1.3825 2.7245 -1.2199 C.3 1 UNL1111111111 -0.2644 13 C 2.4762 1.9828 -0.4448 C.3 1 UNL1111111111 -0.2581 14 C 1.1124 -2.3028 -0.0316 C.3 1 UNL1111111111 -0.3291 15 C -0.2299 -2.8947 -0.4972 C.3 1 UNL1111111111 0.1447 16 C 0.9471 -1.1172 0.9210 C.3 1 UNL1111111111 -0.2807 17 C -2.2181 -1.4094 -0.5163 C.2 1 UNL1111111111 -0.2561 18 C 0.2504 -1.5076 2.2291 C.3 1 UNL1111111111 -0.2666 19 C -1.1102 -1.8461 -1.1173 C.2 1 UNL1111111111 -0.1051 20 C 3.1749 0.9590 -1.3437 C.3 1 UNL1111111111 -0.3501 21 C 0.2458 -0.3238 3.2059 C.3 1 UNL1111111111 -0.2518 22 C -0.5766 -0.6474 4.4523 C.3 1 UNL1111111111 -0.4391 23 C 4.1580 0.1593 -0.5542 C.2 1 UNL1111111111 0.6476 24 H -0.9742 1.3347 -0.8494 H 1 UNL1111111111 0.1329 25 H -2.0365 2.7515 -0.8074 H 1 UNL1111111111 0.1573 26 H -1.8797 0.5731 1.3807 H 1 UNL1111111111 0.1466 27 H -2.8632 2.0467 1.4915 H 1 UNL1111111111 0.1569 28 H 0.1934 2.1242 1.2492 H 1 UNL1111111111 0.1357 29 H -0.8845 3.5186 1.3340 H 1 UNL1111111111 0.1357 30 H -4.2530 0.1147 0.7109 H 1 UNL1111111111 0.1169 31 H 1.2022 4.2597 0.3100 H 1 UNL1111111111 0.1348 32 H -0.0629 4.3137 -0.9165 H 1 UNL1111111111 0.1370 33 H -2.5743 0.2402 -1.9218 H 1 UNL1111111111 0.1586 34 H 1.8413 3.3449 -2.0137 H 1 UNL1111111111 0.1322 35 H 0.7281 2.0035 -1.7466 H 1 UNL1111111111 0.1422 36 H 2.0433 1.4765 0.4426 H 1 UNL1111111111 0.1584 37 H 3.2118 2.7014 -0.0351 H 1 UNL1111111111 0.1472 38 H 1.6928 -1.9889 -0.9225 H 1 UNL1111111111 0.1512 39 H 1.7172 -3.0922 0.4533 H 1 UNL1111111111 0.1435 40 H -0.7364 -3.4519 0.3225 H 1 UNL1111111111 0.1210 41 H 0.3829 -0.3031 0.4233 H 1 UNL1111111111 0.1464 42 H 1.9494 -0.6948 1.1500 H 1 UNL1111111111 0.1560 43 H -2.5633 -1.8151 0.4325 H 1 UNL1111111111 0.1517 44 H 0.7607 -2.3728 2.6909 H 1 UNL1111111111 0.1369 45 H -0.7859 -1.8353 2.0284 H 1 UNL1111111111 0.1327 46 H -0.7700 -1.4859 -2.0883 H 1 UNL1111111111 0.1645 47 H 2.4338 0.2719 -1.8107 H 1 UNL1111111111 0.1827 48 H 3.6796 1.4601 -2.1985 H 1 UNL1111111111 0.1829 49 H -4.8770 1.3224 -1.3004 H 1 UNL1111111111 0.3303 50 H 1.2845 -0.0679 3.4915 H 1 UNL1111111111 0.1395 51 H -0.1598 0.5796 2.7109 H 1 UNL1111111111 0.1340 52 H -4.5712 -1.6216 -1.2767 H 1 UNL1111111111 0.3190 53 H -1.6213 -0.8607 4.2014 H 1 UNL1111111111 0.1408 54 H -0.1785 -1.5219 4.9788 H 1 UNL1111111111 0.1410 55 H -0.5721 0.1897 5.1593 H 1 UNL1111111111 0.1407 56 H 0.6434 -4.5034 -1.2775 H 1 UNL1111111111 0.3149 57 H 5.6709 -1.0588 -0.9300 H 1 UNL1111111111 0.3558 @BOND 1 1 9 1 2 1 49 1 3 2 11 1 4 2 52 1 5 3 15 1 6 3 56 1 7 4 23 1 8 4 57 1 9 5 23 2 10 6 7 1 11 6 8 1 12 6 24 1 13 6 25 1 14 7 9 1 15 7 26 1 16 7 27 1 17 8 10 1 18 8 28 1 19 8 29 1 20 9 11 1 21 9 30 1 22 10 12 1 23 10 31 1 24 10 32 1 25 11 17 1 26 11 33 1 27 12 13 1 28 12 34 1 29 12 35 1 30 13 20 1 31 13 36 1 32 13 37 1 33 14 15 1 34 14 16 1 35 14 38 1 36 14 39 1 37 15 19 1 38 15 40 1 39 16 18 1 40 16 41 1 41 16 42 1 42 17 19 2 43 17 43 1 44 18 21 1 45 18 44 1 46 18 45 1 47 19 46 1 48 20 23 1 49 20 47 1 50 20 48 1 51 21 22 1 52 21 50 1 53 21 51 1 54 22 53 1 55 22 54 1 56 22 55 1