@MOLECULE 12-hydroxy-9,15-octadecadienoic acid 52 51 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.3126 -3.0867 1.0992 O.3 1 UNL1 -0.5659 2 O 3.6244 0.2676 2.2617 O.co2 1 UNL1 -0.1421 3 O 4.2324 1.6762 0.6216 O.co2 1 UNL1 -0.4548 4 C -2.0347 2.9413 -1.3167 C.3 1 UNL1 -0.2750 5 C -0.6659 2.2489 -1.2681 C.3 1 UNL1 -0.2644 6 C -3.1273 2.2054 -0.5312 C.3 1 UNL1 -0.2585 7 C -0.0431 2.2929 0.1328 C.3 1 UNL1 -0.2658 8 C -3.4430 0.8310 -1.1431 C.3 1 UNL1 -0.2790 9 C 1.3515 1.6574 0.1080 C.3 1 UNL1 -0.2691 10 C -2.0168 -1.7881 0.6094 C.3 1 UNL1 0.1699 11 C -2.8492 -0.7463 1.3828 C.3 1 UNL1 -0.3522 12 C -0.5141 -1.6167 0.8660 C.3 1 UNL1 -0.3040 13 C -4.4692 0.1180 -0.3224 C.2 1 UNL1 -0.1556 14 C -4.2075 -0.5858 0.7845 C.2 1 UNL1 -0.1756 15 C 1.9603 1.6463 1.5099 C.3 1 UNL1 -0.3209 16 C 0.3063 -2.2765 -0.2505 C.3 1 UNL1 -0.2702 17 C 1.7658 -2.1532 0.0378 C.2 1 UNL1 -0.1724 18 C 3.4243 1.2117 1.3866 C.2 1 UNL1 0.4990 19 C 2.6895 -1.6473 -0.7842 C.2 1 UNL1 -0.1673 20 C 2.4453 -1.0944 -2.1508 C.3 1 UNL1 -0.2577 21 C 3.2014 -1.9247 -3.1922 C.3 1 UNL1 -0.4293 22 H -2.3508 3.0490 -2.3727 H 1 UNL1 0.1366 23 H -1.9414 3.9745 -0.9299 H 1 UNL1 0.1353 24 H 0.0137 2.7394 -1.9930 H 1 UNL1 0.1386 25 H -0.7565 1.2001 -1.6090 H 1 UNL1 0.1390 26 H -4.0475 2.8206 -0.5101 H 1 UNL1 0.1359 27 H -2.8266 2.0902 0.5269 H 1 UNL1 0.1385 28 H -0.6943 1.7670 0.8554 H 1 UNL1 0.1354 29 H 0.0180 3.3396 0.4855 H 1 UNL1 0.1396 30 H -3.7936 0.9574 -2.1868 H 1 UNL1 0.1419 31 H -2.5123 0.2313 -1.2191 H 1 UNL1 0.1501 32 H 1.2979 0.6237 -0.2956 H 1 UNL1 0.1608 33 H 2.0108 2.2159 -0.5901 H 1 UNL1 0.1623 34 H -2.2586 -1.7737 -0.4762 H 1 UNL1 0.1186 35 H -2.3202 0.2282 1.3967 H 1 UNL1 0.1565 36 H -2.9137 -1.0561 2.4464 H 1 UNL1 0.1622 37 H -0.2529 -0.5464 0.9439 H 1 UNL1 0.1418 38 H -0.2623 -2.0747 1.8450 H 1 UNL1 0.1657 39 H -5.4896 0.2121 -0.6941 H 1 UNL1 0.1422 40 H -5.0085 -1.0835 1.3300 H 1 UNL1 0.1425 41 H 1.3827 0.9912 2.1903 H 1 UNL1 0.1690 42 H 1.9533 2.6601 1.9621 H 1 UNL1 0.1762 43 H 0.0367 -1.8398 -1.2314 H 1 UNL1 0.1377 44 H 0.0316 -3.3532 -0.3228 H 1 UNL1 0.1644 45 H 2.0530 -2.5393 1.0183 H 1 UNL1 0.1453 46 H -3.2674 -3.2709 1.0299 H 1 UNL1 0.3145 47 H 3.7396 -1.6189 -0.4837 H 1 UNL1 0.1468 48 H 2.7881 -0.0383 -2.1932 H 1 UNL1 0.1443 49 H 1.3673 -1.0680 -2.4047 H 1 UNL1 0.1381 50 H 2.8877 -2.9747 -3.1643 H 1 UNL1 0.1459 51 H 3.0236 -1.5496 -4.2052 H 1 UNL1 0.1388 52 H 4.2830 -1.9010 -3.0147 H 1 UNL1 0.1462 @BOND 1 51 21 1 2 21 50 1 3 21 52 1 4 21 20 1 5 49 20 1 6 22 4 1 7 48 20 1 8 30 8 1 9 20 19 1 10 24 5 1 11 25 5 1 12 4 5 1 13 4 23 1 14 4 6 1 15 5 7 1 16 43 16 1 17 31 8 1 18 8 6 1 19 8 13 1 20 19 47 1 21 19 17 2 22 39 13 1 23 33 9 1 24 6 26 1 25 6 27 1 26 34 10 1 27 44 16 1 28 13 14 2 29 32 9 1 30 16 17 1 31 16 12 1 32 17 45 1 33 9 7 1 34 9 15 1 35 7 29 1 36 7 28 1 37 10 12 1 38 10 1 1 39 10 11 1 40 3 18 ar 41 14 40 1 42 14 11 1 43 12 37 1 44 12 38 1 45 46 1 1 46 11 35 1 47 11 36 1 48 18 15 1 49 18 2 ar 50 15 42 1 51 15 41 1