@MOLECULE 15-hydroxy-2,4,6-icosatrienoic acid 57 56 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.5569 3.4691 0.8790 O.3 1 UNL1111 -0.5650 2 O 7.6689 1.2984 0.0723 O.3 1 UNL1111 -0.5579 3 O 7.2579 -0.3517 1.5107 O.2 1 UNL1111 -0.5186 4 C -4.6798 1.0780 1.0517 C.3 1 UNL1111 -0.3365 5 C -4.5631 2.2845 0.1075 C.3 1 UNL1111 0.1631 6 C -4.9102 -0.2156 0.2670 C.3 1 UNL1111 -0.2665 7 C -4.7913 -1.4398 1.1831 C.3 1 UNL1111 -0.2661 8 C -3.3396 2.2607 -0.8234 C.3 1 UNL1111 -0.3377 9 C -4.7682 -2.7551 0.3912 C.3 1 UNL1111 -0.2719 10 C -2.0300 1.9192 -0.1060 C.3 1 UNL1111 -0.2663 11 C -3.6023 -2.8596 -0.6032 C.3 1 UNL1111 -0.2689 12 C -0.8310 2.1289 -1.0401 C.3 1 UNL1111 -0.2701 13 C -2.2389 -2.7267 0.0837 C.3 1 UNL1111 -0.2610 14 C 0.4875 1.8722 -0.2989 C.3 1 UNL1111 -0.2564 15 C -1.1062 -2.7378 -0.9541 C.3 1 UNL1111 -0.2964 16 C 1.6833 2.2273 -1.1824 C.3 1 UNL1111 -0.4398 17 C 0.2134 -2.5808 -0.2786 C.2 1 UNL1111 -0.0897 18 C 1.1530 -1.7211 -0.6995 C.2 1 UNL1111 -0.2256 19 C 2.4344 -1.5952 -0.0275 C.2 1 UNL1111 -0.0780 20 C 3.4151 -0.7954 -0.4858 C.2 1 UNL1111 -0.2202 21 C 4.6847 -0.6689 0.2047 C.2 1 UNL1111 -0.0144 22 C 5.6188 0.2253 -0.1607 C.2 1 UNL1111 -0.3068 23 C 6.8781 0.3104 0.5763 C.2 1 UNL1111 0.6479 24 H -5.5165 1.2556 1.7562 H 1 UNL1111 0.1547 25 H -3.7784 0.9962 1.6851 H 1 UNL1111 0.1435 26 H -5.4998 2.4123 -0.4862 H 1 UNL1111 0.1362 27 H -5.9031 -0.2002 -0.2185 H 1 UNL1111 0.1368 28 H -4.1715 -0.2909 -0.5551 H 1 UNL1111 0.1437 29 H -5.6367 -1.4549 1.8976 H 1 UNL1111 0.1353 30 H -3.8800 -1.3619 1.8059 H 1 UNL1111 0.1368 31 H -3.2557 3.2588 -1.3024 H 1 UNL1111 0.1572 32 H -3.5146 1.5474 -1.6496 H 1 UNL1111 0.1437 33 H -5.7225 -2.8711 -0.1584 H 1 UNL1111 0.1355 34 H -4.7255 -3.6049 1.0997 H 1 UNL1111 0.1340 35 H -1.9126 2.5461 0.7973 H 1 UNL1111 0.1325 36 H -2.0483 0.8703 0.2476 H 1 UNL1111 0.1395 37 H -3.6615 -3.8299 -1.1330 H 1 UNL1111 0.1327 38 H -3.7073 -2.0861 -1.3881 H 1 UNL1111 0.1383 39 H -0.9088 1.4603 -1.9166 H 1 UNL1111 0.1332 40 H -0.8407 3.1593 -1.4431 H 1 UNL1111 0.1398 41 H -2.1024 -3.5434 0.8158 H 1 UNL1111 0.1375 42 H -2.1949 -1.7843 0.6645 H 1 UNL1111 0.1461 43 H 0.5479 0.8121 0.0154 H 1 UNL1111 0.1382 44 H 0.5226 2.4642 0.6352 H 1 UNL1111 0.1364 45 H -3.7404 3.5454 1.4062 H 1 UNL1111 0.3134 46 H -1.2793 -1.9422 -1.7071 H 1 UNL1111 0.1505 47 H -1.1210 -3.6909 -1.5253 H 1 UNL1111 0.1561 48 H 1.6632 3.2826 -1.4776 H 1 UNL1111 0.1439 49 H 1.6964 1.6300 -2.0999 H 1 UNL1111 0.1370 50 H 2.6291 2.0542 -0.6552 H 1 UNL1111 0.1452 51 H 0.3681 -3.2250 0.5879 H 1 UNL1111 0.1459 52 H 0.9920 -1.0791 -1.5670 H 1 UNL1111 0.1595 53 H 2.5648 -2.1864 0.8834 H 1 UNL1111 0.1499 54 H 3.2889 -0.2053 -1.3951 H 1 UNL1111 0.1636 55 H 4.8563 -1.3414 1.0567 H 1 UNL1111 0.1665 56 H 5.5012 0.9164 -0.9947 H 1 UNL1111 0.1872 57 H 8.5316 1.3868 0.5457 H 1 UNL1111 0.3527 @BOND 1 1 5 1 2 1 45 1 3 2 23 1 4 2 57 1 5 3 23 2 6 4 5 1 7 4 6 1 8 4 24 1 9 4 25 1 10 5 8 1 11 5 26 1 12 6 7 1 13 6 27 1 14 6 28 1 15 7 9 1 16 7 29 1 17 7 30 1 18 8 10 1 19 8 31 1 20 8 32 1 21 9 11 1 22 9 33 1 23 9 34 1 24 10 12 1 25 10 35 1 26 10 36 1 27 11 13 1 28 11 37 1 29 11 38 1 30 12 14 1 31 12 39 1 32 12 40 1 33 13 15 1 34 13 41 1 35 13 42 1 36 14 16 1 37 14 43 1 38 14 44 1 39 15 17 1 40 15 46 1 41 15 47 1 42 16 48 1 43 16 49 1 44 16 50 1 45 17 18 2 46 17 51 1 47 18 19 1 48 18 52 1 49 19 20 2 50 19 53 1 51 20 21 1 52 20 54 1 53 21 22 2 54 21 55 1 55 22 23 1 56 22 56 1