@MOLECULE (4z,9alpha,11alpha,13e,15s)-9,11,15-trihydroxy-15-methylprosta-4,13-dien-1-oic acid 62 62 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3747 1.3745 -0.7676 O.3 1 UNL1111 -0.5833 2 O -0.4456 2.2498 -1.4303 O.3 1 UNL1111 -0.5854 3 O -3.5141 -2.0000 1.5708 O.3 1 UNL1111 -0.5674 4 O 5.9953 2.3480 -0.0033 O.3 1 UNL1111 -0.5622 5 O 4.9338 1.2545 1.6173 O.2 1 UNL1111 -0.5455 6 C 0.9075 -0.2587 0.3017 C.3 1 UNL1111 -0.1700 7 C -0.4288 0.1689 -0.3583 C.3 1 UNL1111 -0.1651 8 C 1.7145 1.0599 0.4348 C.3 1 UNL1111 0.1654 9 C -0.5579 1.6994 -0.1258 C.3 1 UNL1111 0.1640 10 C 0.6462 2.1303 0.7265 C.3 1 UNL1111 -0.4033 11 C 1.6411 -1.3209 -0.5152 C.3 1 UNL1111 -0.2672 12 C -1.5834 -0.5556 0.2469 C.2 1 UNL1111 -0.1533 13 C 2.7416 -1.9992 0.3198 C.3 1 UNL1111 -0.2831 14 C -2.3734 -1.3700 -0.4550 C.2 1 UNL1111 -0.2320 15 C -3.5434 -2.0940 0.1549 C.3 1 UNL1111 0.3244 16 C -4.8823 -1.4404 -0.2388 C.3 1 UNL1111 -0.2968 17 C 3.7328 -2.6528 -0.5873 C.2 1 UNL1111 -0.1488 18 C -3.5084 -3.5786 -0.2379 C.3 1 UNL1111 -0.5117 19 C -4.9216 0.0403 0.1545 C.3 1 UNL1111 -0.2655 20 C -6.2810 0.6580 -0.1917 C.3 1 UNL1111 -0.2737 21 C 5.0117 -2.2838 -0.7135 C.2 1 UNL1111 -0.1739 22 C -6.3030 2.1497 0.1688 C.3 1 UNL1111 -0.2481 23 C 5.6511 -1.1699 0.0542 C.3 1 UNL1111 -0.2584 24 C -7.6667 2.7663 -0.1433 C.3 1 UNL1111 -0.4418 25 C 5.2596 0.1866 -0.5488 C.3 1 UNL1111 -0.3483 26 C 5.3464 1.2573 0.4847 C.2 1 UNL1111 0.6702 27 H 0.7092 -0.6534 1.3250 H 1 UNL1111 0.1469 28 H -0.3786 -0.0052 -1.4633 H 1 UNL1111 0.1718 29 H 2.5371 1.0110 1.1753 H 1 UNL1111 0.1556 30 H -1.5338 2.0011 0.2977 H 1 UNL1111 0.1219 31 H 0.3968 2.1638 1.7982 H 1 UNL1111 0.1593 32 H 1.0117 3.1344 0.4581 H 1 UNL1111 0.1641 33 H 2.0856 -0.8627 -1.4226 H 1 UNL1111 0.1568 34 H 0.9266 -2.0818 -0.8816 H 1 UNL1111 0.1380 35 H -1.7473 -0.3705 1.3103 H 1 UNL1111 0.1579 36 H 3.2275 -1.2512 0.9814 H 1 UNL1111 0.1598 37 H 2.2965 -2.7480 1.0047 H 1 UNL1111 0.1422 38 H 1.7161 1.5899 -1.4682 H 1 UNL1111 0.3417 39 H -0.5282 3.2202 -1.4142 H 1 UNL1111 0.3201 40 H -2.2377 -1.5482 -1.5190 H 1 UNL1111 0.1551 41 H -5.7052 -1.9817 0.2687 H 1 UNL1111 0.1533 42 H -5.0475 -1.5562 -1.3245 H 1 UNL1111 0.1418 43 H 3.3270 -3.4759 -1.1756 H 1 UNL1111 0.1385 44 H -2.5363 -4.0302 -0.0156 H 1 UNL1111 0.1514 45 H -4.2688 -4.1412 0.3179 H 1 UNL1111 0.1622 46 H -3.7039 -3.7194 -1.3051 H 1 UNL1111 0.1561 47 H -4.1098 0.5920 -0.3565 H 1 UNL1111 0.1414 48 H -4.7189 0.1389 1.2399 H 1 UNL1111 0.1541 49 H -2.7297 -2.4513 1.9337 H 1 UNL1111 0.3130 50 H -6.4973 0.5267 -1.2678 H 1 UNL1111 0.1343 51 H -7.0873 0.1271 0.3477 H 1 UNL1111 0.1362 52 H 5.6751 -2.7950 -1.4094 H 1 UNL1111 0.1411 53 H -6.0649 2.2820 1.2412 H 1 UNL1111 0.1342 54 H -5.5096 2.6843 -0.3867 H 1 UNL1111 0.1331 55 H 5.3501 -1.2173 1.1256 H 1 UNL1111 0.1652 56 H 6.7543 -1.2769 0.0615 H 1 UNL1111 0.1438 57 H -8.4668 2.2748 0.4214 H 1 UNL1111 0.1424 58 H -7.6897 3.8311 0.1127 H 1 UNL1111 0.1387 59 H -7.9123 2.6780 -1.2072 H 1 UNL1111 0.1414 60 H 5.8771 0.4212 -1.4397 H 1 UNL1111 0.1797 61 H 4.2027 0.1574 -0.9273 H 1 UNL1111 0.2177 62 H 6.0394 3.1014 0.6329 H 1 UNL1111 0.3503 @BOND 1 1 8 1 2 1 38 1 3 2 9 1 4 2 39 1 5 3 15 1 6 3 49 1 7 4 26 1 8 4 62 1 9 5 26 2 10 6 7 1 11 6 8 1 12 6 11 1 13 6 27 1 14 7 9 1 15 7 12 1 16 7 28 1 17 8 10 1 18 8 29 1 19 9 10 1 20 9 30 1 21 10 31 1 22 10 32 1 23 11 13 1 24 11 33 1 25 11 34 1 26 12 14 2 27 12 35 1 28 13 17 1 29 13 36 1 30 13 37 1 31 14 15 1 32 14 40 1 33 15 16 1 34 15 18 1 35 16 19 1 36 16 41 1 37 16 42 1 38 17 21 2 39 17 43 1 40 18 44 1 41 18 45 1 42 18 46 1 43 19 20 1 44 19 47 1 45 19 48 1 46 20 22 1 47 20 50 1 48 20 51 1 49 21 23 1 50 21 52 1 51 22 24 1 52 22 53 1 53 22 54 1 54 23 25 1 55 23 55 1 56 23 56 1 57 24 57 1 58 24 58 1 59 24 59 1 60 25 26 1 61 25 60 1 62 25 61 1