@MOLECULE (5s,6z,8e,10e,12r,14z,16e,18r)-5,12,18-trihydroxy-6,8,10,14,16-icosapentaenoic acid 55 54 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3913 -3.5852 -0.9811 O.3 1 UNL11111111111 -0.5536 2 O -0.8085 2.2068 -0.3672 O.3 1 UNL11111111111 -0.5681 3 O 6.1835 -0.2420 0.5558 O.3 1 UNL11111111111 -0.5493 4 O -4.9019 2.8240 -0.7172 O.3 1 UNL11111111111 -0.5696 5 O -5.2180 1.2533 0.8268 O.2 1 UNL11111111111 -0.5229 6 C -2.4979 -1.3512 -1.3159 C.3 1 UNL11111111111 -0.3266 7 C -3.6124 -0.6157 -0.5684 C.3 1 UNL11111111111 -0.2473 8 C -2.2587 -2.7689 -0.7666 C.3 1 UNL11111111111 0.1502 9 C -3.6943 0.8410 -1.0307 C.3 1 UNL11111111111 -0.3617 10 C -1.9119 -2.7514 0.6925 C.2 1 UNL11111111111 -0.1887 11 C 0.1489 1.5563 0.4467 C.3 1 UNL11111111111 0.1582 12 C 5.1539 -0.7742 -0.2446 C.3 1 UNL11111111111 0.1583 13 C -4.6690 1.5910 -0.1896 C.2 1 UNL11111111111 0.6528 14 C 4.9082 0.1241 -1.4790 C.3 1 UNL11111111111 -0.3362 15 C -0.2531 1.6346 1.9286 C.3 1 UNL11111111111 -0.3067 16 C -0.6886 -2.5199 1.1872 C.2 1 UNL11111111111 -0.1716 17 C 1.4917 2.1956 0.2341 C.2 1 UNL11111111111 -0.2357 18 C 4.8461 1.5685 -1.1096 C.2 1 UNL11111111111 -0.1326 19 C 3.9123 -0.9808 0.5705 C.2 1 UNL11111111111 -0.1843 20 C -1.5659 0.9002 2.1763 C.3 1 UNL11111111111 -0.4344 21 C 0.4949 -2.2757 0.3794 C.2 1 UNL11111111111 -0.1567 22 C 2.4395 1.6252 -0.5192 C.2 1 UNL11111111111 -0.1214 23 C 3.7531 2.2265 -0.6985 C.2 1 UNL11111111111 -0.1825 24 C 2.8526 -1.6626 0.1166 C.2 1 UNL11111111111 -0.1815 25 C 1.6580 -1.8706 0.9194 C.2 1 UNL11111111111 -0.1444 26 H -1.5535 -0.7737 -1.2542 H 1 UNL11111111111 0.1587 27 H -2.7464 -1.4199 -2.3934 H 1 UNL11111111111 0.1553 28 H -3.4304 -0.6489 0.5270 H 1 UNL11111111111 0.1585 29 H -4.5873 -1.1167 -0.7255 H 1 UNL11111111111 0.1422 30 H -1.4883 -3.3070 -1.3734 H 1 UNL11111111111 0.1477 31 H -3.9620 0.9125 -2.1058 H 1 UNL11111111111 0.1831 32 H -2.6891 1.3333 -0.9596 H 1 UNL11111111111 0.2163 33 H -2.7541 -2.9628 1.3535 H 1 UNL11111111111 0.1573 34 H 0.0975 0.5084 0.0649 H 1 UNL11111111111 0.1486 35 H 5.5993 -1.7537 -0.5540 H 1 UNL11111111111 0.1532 36 H 5.7307 -0.0414 -2.2079 H 1 UNL11111111111 0.1583 37 H 3.9850 -0.2010 -2.0001 H 1 UNL11111111111 0.1590 38 H -0.3438 2.6906 2.2442 H 1 UNL11111111111 0.1407 39 H 0.5526 1.1993 2.5508 H 1 UNL11111111111 0.1462 40 H -4.1929 -3.1946 -0.5838 H 1 UNL11111111111 0.3150 41 H -0.5278 -2.5219 2.2700 H 1 UNL11111111111 0.1537 42 H 1.6366 3.1532 0.7263 H 1 UNL11111111111 0.1503 43 H 5.8014 2.0912 -1.2018 H 1 UNL11111111111 0.1479 44 H 3.9449 -0.5479 1.5694 H 1 UNL11111111111 0.1616 45 H -1.8822 0.9808 3.2217 H 1 UNL11111111111 0.1441 46 H -2.3756 1.3101 1.5573 H 1 UNL11111111111 0.1555 47 H -1.4842 -0.1671 1.9355 H 1 UNL11111111111 0.1479 48 H 0.4030 -2.4529 -0.6932 H 1 UNL11111111111 0.1499 49 H 2.2685 0.6691 -1.0208 H 1 UNL11111111111 0.1564 50 H 3.8154 3.2929 -0.4614 H 1 UNL11111111111 0.1530 51 H 2.8404 -2.0963 -0.8853 H 1 UNL11111111111 0.1522 52 H 1.7545 -1.6807 1.9900 H 1 UNL11111111111 0.1533 53 H -0.8856 3.1530 -0.1419 H 1 UNL11111111111 0.3186 54 H 5.9512 0.6470 0.8946 H 1 UNL11111111111 0.3182 55 H -5.5405 3.3648 -0.1933 H 1 UNL11111111111 0.3537 @BOND 1 1 8 1 2 1 40 1 3 2 11 1 4 2 53 1 5 3 12 1 6 3 54 1 7 4 13 1 8 4 55 1 9 5 13 2 10 6 7 1 11 6 8 1 12 6 26 1 13 6 27 1 14 7 9 1 15 7 28 1 16 7 29 1 17 8 10 1 18 8 30 1 19 9 13 1 20 9 31 1 21 9 32 1 22 10 16 2 23 10 33 1 24 11 15 1 25 11 17 1 26 11 34 1 27 12 14 1 28 12 19 1 29 12 35 1 30 14 18 1 31 14 36 1 32 14 37 1 33 15 20 1 34 15 38 1 35 15 39 1 36 16 21 1 37 16 41 1 38 17 22 2 39 17 42 1 40 18 23 2 41 18 43 1 42 19 24 2 43 19 44 1 44 20 45 1 45 20 46 1 46 20 47 1 47 21 25 2 48 21 48 1 49 22 23 1 50 22 49 1 51 23 50 1 52 24 25 1 53 24 51 1 54 25 52 1