@MOLECULE (2z,3e,5e,7e,9e,11e,13e)-14-{(2r,3r,4s)-3,4-dihydroxy-5-oxo-2-[(1s)-1,2,3-trihydroxypropyl]-3,4-dihydro-2h,5h-pyrano[4,3-b]pyran-7-yl}-2-(2,4-dimethylhexylidene)-4-methyl-3,5,7,9,11,13-tetradecahexaenoic acid 56 59 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 9.0398 0.8692 -0.3334 O.2 1 UNL1 -0.2381 2 O 11.5886 -1.6177 0.2149 O.2 1 UNL1 -0.3717 3 O 6.6617 3.0266 -1.5050 O.2 1 UNL1 -0.1463 4 O 9.3360 -2.8416 1.3231 O.2 1 UNL1 -0.3030 5 O 12.1876 1.6311 -1.1145 O.2 1 UNL1 -0.1302 6 O 5.5826 -1.3439 -0.0614 O.3 1 UNL1 -0.3886 7 O 9.1994 3.7019 1.5432 O.2 1 UNL1 -0.3854 8 O 6.6084 -3.1819 0.4488 O.2 1 UNL1 -0.3575 9 O -9.4263 1.1853 0.4427 O.2 1 UNL1 -0.2819 10 O -11.1548 0.3321 1.7408 O.3 1 UNL1 -0.2515 11 C 10.2888 0.2476 -0.2932 C.2 1 UNL1 -0.2979 12 C 10.4974 -1.1099 0.1938 C.2 1 UNL1 0.3754 13 C 6.7131 1.9674 -1.0643 C.1 1 UNL1 0.5852 14 C 9.2416 -1.8584 0.6454 C.2 1 UNL1 0.4071 15 C 8.0025 -1.2438 0.1913 C.2 1 UNL1 -0.4809 16 C 11.2962 1.0029 -0.7488 C.1 1 UNL1 0.5128 17 C 7.9667 0.0470 -0.2348 C.2 1 UNL1 0.4626 18 C 8.4440 3.1622 0.8886 C.2 1 UNL1 0.3869 19 C -12.5803 0.8563 -0.6345 C.1 1 UNL1 -0.0311 20 C -12.2349 0.0402 -1.4668 C.1 1 UNL1 -0.0692 21 C 6.7785 -2.0205 0.2280 C.2 1 UNL1 0.6311 22 C 6.7475 0.7218 -0.5707 C.2 1 UNL1 -0.4581 23 C -11.5922 -1.0065 -2.1353 C.2 1 UNL1 -0.4893 24 C -12.8268 1.6205 0.4970 C.2 1 UNL1 -0.7051 25 C 5.5087 -0.0221 -0.3424 C.3 1 UNL1 0.3241 26 C -12.1982 1.0380 1.7098 C.3 1 UNL1 0.4003 27 C -11.9048 -1.3897 -3.3703 C.2 1 UNL1 0.5047 28 C -10.5353 -1.6207 -1.3251 C.2 1 UNL1 0.0170 29 C -13.5712 2.7107 0.5982 C.2 1 UNL1 0.5464 30 C 4.2682 0.5118 -0.4156 C.2 1 UNL1 -0.3162 31 C -10.1441 -1.0876 -0.1786 C.2 1 UNL1 -0.1853 32 C 3.0702 -0.2665 -0.1886 C.2 1 UNL1 -0.0937 33 C -9.1857 -1.1359 0.9581 C.3 1 UNL1 -0.2025 34 C -10.2009 0.0122 0.7882 C.3 1 UNL1 0.2006 35 C -7.8710 -0.4856 0.6923 C.2 1 UNL1 -0.2397 36 C 1.8389 0.2760 -0.2541 C.2 1 UNL1 -0.1907 37 C -8.1593 0.9601 0.4070 C.2 1 UNL1 0.2903 38 C -6.6679 -1.0704 0.6905 C.2 1 UNL1 -0.0424 39 C 0.6360 -0.5003 -0.0194 C.2 1 UNL1 -0.1294 40 C -5.4485 -0.3276 0.4212 C.2 1 UNL1 -0.1670 41 C -0.5937 0.0446 -0.0858 C.2 1 UNL1 -0.1723 42 C -4.2341 -0.9078 0.4261 C.2 1 UNL1 -0.1305 43 C -1.8010 -0.7217 0.1617 C.2 1 UNL1 -0.1430 44 C -3.0219 -0.1541 0.1623 C.2 1 UNL1 -0.1635 45 H -10.0838 -2.5391 -1.7096 H 1 UNL1 0.1649 46 H 4.1275 1.5648 -0.6457 H 1 UNL1 0.1586 47 H 3.2127 -1.3274 0.0435 H 1 UNL1 0.1699 48 H -9.2454 -1.9045 1.7223 H 1 UNL1 0.1921 49 H 1.6974 1.3317 -0.4858 H 1 UNL1 0.1463 50 H -6.5624 -2.1409 0.8912 H 1 UNL1 0.1503 51 H 0.7766 -1.5567 0.2202 H 1 UNL1 0.1542 52 H -5.5731 0.7409 0.2128 H 1 UNL1 0.1765 53 H -0.7298 1.1001 -0.3264 H 1 UNL1 0.1493 54 H -4.1112 -1.9726 0.6329 H 1 UNL1 0.1483 55 H -1.6700 -1.7884 0.3542 H 1 UNL1 0.1516 56 H -3.1481 0.9131 -0.0340 H 1 UNL1 0.1552 @BOND 1 27 23 2 2 23 20 1 3 23 28 1 4 45 28 1 5 3 13 2 6 20 19 3 7 28 31 2 8 5 16 2 9 13 22 2 10 16 11 2 11 46 30 1 12 19 24 1 13 22 25 1 14 22 17 1 15 49 36 1 16 30 25 1 17 30 32 2 18 25 6 1 19 1 11 1 20 1 17 1 21 53 41 1 22 11 12 1 23 36 32 1 24 36 39 2 25 17 15 2 26 32 47 1 27 31 34 1 28 31 33 1 29 41 39 1 30 41 43 2 31 6 21 1 32 56 44 1 33 39 51 1 34 43 44 1 35 43 55 1 36 44 42 2 37 15 21 1 38 15 14 1 39 12 2 2 40 12 14 1 41 52 40 1 42 21 8 2 43 37 9 1 44 37 35 2 45 40 42 1 46 40 38 2 47 42 54 1 48 9 34 1 49 24 29 2 50 24 26 1 51 14 4 2 52 38 35 1 53 38 50 1 54 35 33 1 55 34 33 1 56 34 10 1 57 18 7 2 58 33 48 1 59 26 10 1