@MOLECULE 12-hydroxy-5,8,10,14-heptadectetraenoic acid 46 45 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.9135 2.7115 1.1494 O.3 1 UNL1111 -0.5536 2 O 0.0862 -2.6537 0.5217 O.3 1 UNL1111 -0.5789 3 O -1.2634 -3.6979 -0.9055 O.2 1 UNL1111 -0.5123 4 C -3.4866 -2.0995 -0.1581 C.3 1 UNL1111 -0.2475 5 C -4.4948 -1.0276 0.2812 C.3 1 UNL1111 -0.2803 6 C 2.8661 2.6161 -0.2585 C.3 1 UNL1111 0.1573 7 C 3.7268 1.4260 -0.7251 C.3 1 UNL1111 -0.3379 8 C -2.0854 -1.7909 0.3775 C.3 1 UNL1111 -0.3465 9 C -4.1191 0.3052 -0.2813 C.2 1 UNL1111 -0.1609 10 C 3.1407 0.1147 -0.3183 C.2 1 UNL1111 -0.1823 11 C -3.4327 2.6877 -0.0753 C.3 1 UNL1111 -0.2950 12 C 1.4533 2.5101 -0.7526 C.2 1 UNL1111 -0.2254 13 C -3.8851 1.3736 0.4848 C.2 1 UNL1111 -0.1585 14 C 3.8642 -1.0062 -0.2395 C.2 1 UNL1111 -0.1548 15 C 3.2527 -2.3165 0.1425 C.3 1 UNL1111 -0.2628 16 C 0.4032 2.8360 0.0110 C.2 1 UNL1111 -0.1364 17 C -2.0164 2.9007 0.3622 C.2 1 UNL1111 -0.1219 18 C -1.1146 -2.8176 -0.1000 C.2 1 UNL1111 0.6516 19 C -0.9702 2.6944 -0.4492 C.2 1 UNL1111 -0.1852 20 C 4.3053 -3.3341 0.5829 C.3 1 UNL1111 -0.4352 21 H -3.4622 -2.1736 -1.2646 H 1 UNL1111 0.1564 22 H -3.8180 -3.0969 0.1926 H 1 UNL1111 0.1488 23 H -5.5120 -1.3078 -0.0665 H 1 UNL1111 0.1507 24 H -4.5625 -1.0017 1.3869 H 1 UNL1111 0.1448 25 H 3.3217 3.5896 -0.5692 H 1 UNL1111 0.1485 26 H 4.7498 1.5459 -0.3082 H 1 UNL1111 0.1635 27 H 3.8485 1.4596 -1.8274 H 1 UNL1111 0.1584 28 H -2.0832 -1.7399 1.4877 H 1 UNL1111 0.1823 29 H -1.7546 -0.7767 0.0516 H 1 UNL1111 0.1930 30 H -4.0314 0.3366 -1.3659 H 1 UNL1111 0.1474 31 H 2.0721 0.1212 -0.1028 H 1 UNL1111 0.1554 32 H 1.3476 2.1511 -1.7734 H 1 UNL1111 0.1538 33 H -3.5280 2.7173 -1.1805 H 1 UNL1111 0.1522 34 H -4.0847 3.5106 0.2896 H 1 UNL1111 0.1554 35 H -3.9778 1.3474 1.5684 H 1 UNL1111 0.1454 36 H 4.9289 -1.0269 -0.4578 H 1 UNL1111 0.1461 37 H 2.5116 -2.1689 0.9586 H 1 UNL1111 0.1520 38 H 2.6818 -2.7157 -0.7238 H 1 UNL1111 0.1438 39 H 0.5419 3.2147 1.0284 H 1 UNL1111 0.1629 40 H -1.8959 3.2052 1.4003 H 1 UNL1111 0.1464 41 H -1.1052 2.3928 -1.4884 H 1 UNL1111 0.1511 42 H 2.6322 1.8688 1.5623 H 1 UNL1111 0.3200 43 H 3.8440 -4.2772 0.8953 H 1 UNL1111 0.1406 44 H 5.0071 -3.5627 -0.2272 H 1 UNL1111 0.1446 45 H 4.8912 -2.9591 1.4304 H 1 UNL1111 0.1476 46 H 0.7695 -3.3132 0.2440 H 1 UNL1111 0.3555 @BOND 1 1 6 1 2 1 42 1 3 2 18 1 4 2 46 1 5 3 18 2 6 4 5 1 7 4 8 1 8 4 21 1 9 4 22 1 10 5 9 1 11 5 23 1 12 5 24 1 13 6 7 1 14 6 12 1 15 6 25 1 16 7 10 1 17 7 26 1 18 7 27 1 19 8 18 1 20 8 28 1 21 8 29 1 22 9 13 2 23 9 30 1 24 10 14 2 25 10 31 1 26 11 13 1 27 11 17 1 28 11 33 1 29 11 34 1 30 12 16 2 31 12 32 1 32 13 35 1 33 14 15 1 34 14 36 1 35 15 20 1 36 15 37 1 37 15 38 1 38 16 19 1 39 16 39 1 40 17 19 2 41 17 40 1 42 19 41 1 43 20 43 1 44 20 44 1 45 20 45 1