@MOLECULE levuglandin d2 57 56 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1022 -4.3447 -0.1784 O.3 1 UNL111111111 -0.5581 2 O 3.8554 -0.4030 -1.8327 O.2 1 UNL111111111 -0.4322 3 O 4.2677 2.5718 0.6398 O.2 1 UNL111111111 -0.4099 4 O -3.6508 -0.6581 -2.3144 O.3 1 UNL111111111 -0.5706 5 O -4.4483 1.2220 -1.4254 O.2 1 UNL111111111 -0.5077 6 C 2.7935 -0.5786 0.2917 C.3 1 UNL111111111 -0.2396 7 C 2.5512 0.9378 0.4084 C.3 1 UNL111111111 -0.2153 8 C -1.4332 -2.7225 0.8361 C.3 1 UNL111111111 -0.2951 9 C 1.2843 1.2526 1.2253 C.3 1 UNL111111111 -0.2759 10 C -0.2701 -2.9329 -0.1477 C.3 1 UNL111111111 0.1504 11 C -1.8883 -1.2625 0.8444 C.3 1 UNL111111111 -0.2805 12 C 1.5764 -1.2645 -0.2529 C.2 1 UNL111111111 -0.1495 13 C -2.9328 -1.0275 1.9418 C.3 1 UNL111111111 -0.2675 14 C 0.9901 -2.2927 0.3622 C.2 1 UNL111111111 -0.2217 15 C 3.9247 -0.8280 -0.7098 C.2 1 UNL111111111 0.4846 16 C -3.3835 0.4386 1.9656 C.3 1 UNL111111111 -0.2590 17 C 3.7230 1.6056 1.1062 C.2 1 UNL111111111 0.3223 18 C 0.8984 2.6892 1.0707 C.2 1 UNL111111111 -0.1744 19 C 5.0891 -1.6290 -0.2202 C.3 1 UNL111111111 -0.5503 20 C 0.2451 3.1866 0.0162 C.2 1 UNL111111111 -0.1419 21 C -0.1956 2.3940 -1.1737 C.3 1 UNL111111111 -0.2765 22 C -4.4053 0.6766 3.0773 C.3 1 UNL111111111 -0.4352 23 C -1.6676 1.9947 -1.0029 C.3 1 UNL111111111 -0.2530 24 C -2.1253 1.1112 -2.1663 C.3 1 UNL111111111 -0.3448 25 C -3.5188 0.6346 -1.9105 C.2 1 UNL111111111 0.6439 26 H 3.0620 -0.9908 1.2947 H 1 UNL111111111 0.1600 27 H 2.4443 1.3706 -0.6229 H 1 UNL111111111 0.1926 28 H -1.1327 -3.0519 1.8483 H 1 UNL111111111 0.1516 29 H -2.2695 -3.3924 0.5499 H 1 UNL111111111 0.1614 30 H 0.4469 0.5975 0.8922 H 1 UNL111111111 0.1649 31 H 1.4340 0.9931 2.2915 H 1 UNL111111111 0.1431 32 H -0.5420 -2.6014 -1.1755 H 1 UNL111111111 0.1254 33 H -2.3088 -0.9934 -0.1442 H 1 UNL111111111 0.1434 34 H -1.0197 -0.5945 1.0052 H 1 UNL111111111 0.1336 35 H 1.2047 -0.8490 -1.1915 H 1 UNL111111111 0.1627 36 H -2.5176 -1.3091 2.9277 H 1 UNL111111111 0.1369 37 H -3.8059 -1.6878 1.7818 H 1 UNL111111111 0.1406 38 H 1.3688 -2.7296 1.2845 H 1 UNL111111111 0.1606 39 H -3.8270 0.7182 0.9880 H 1 UNL111111111 0.1462 40 H -2.5116 1.1039 2.1104 H 1 UNL111111111 0.1300 41 H 4.0451 1.1804 2.0640 H 1 UNL111111111 0.1050 42 H 1.1958 3.3344 1.8977 H 1 UNL111111111 0.1467 43 H 4.7798 -2.6258 0.1223 H 1 UNL111111111 0.1766 44 H 5.6040 -1.1333 0.6132 H 1 UNL111111111 0.1751 45 H 5.8357 -1.7760 -1.0180 H 1 UNL111111111 0.1860 46 H -0.0154 4.2459 -0.0311 H 1 UNL111111111 0.1463 47 H 0.4322 1.4918 -1.3191 H 1 UNL111111111 0.1488 48 H -0.0628 2.9900 -2.0998 H 1 UNL111111111 0.1496 49 H -3.9881 0.4490 4.0637 H 1 UNL111111111 0.1393 50 H -5.2970 0.0540 2.9416 H 1 UNL111111111 0.1432 51 H -4.7373 1.7214 3.0903 H 1 UNL111111111 0.1432 52 H 0.6614 -4.5871 -0.7357 H 1 UNL111111111 0.3139 53 H -2.3079 2.8971 -0.9300 H 1 UNL111111111 0.1596 54 H -1.8010 1.4642 -0.0382 H 1 UNL111111111 0.1513 55 H -1.4329 0.2538 -2.3136 H 1 UNL111111111 0.1816 56 H -2.1002 1.6774 -3.1238 H 1 UNL111111111 0.1819 57 H -4.5528 -1.0338 -2.1710 H 1 UNL111111111 0.3563 @BOND 1 1 10 1 2 1 52 1 3 2 15 2 4 3 17 2 5 4 25 1 6 4 57 1 7 5 25 2 8 6 7 1 9 6 12 1 10 6 15 1 11 6 26 1 12 7 9 1 13 7 17 1 14 7 27 1 15 8 10 1 16 8 11 1 17 8 28 1 18 8 29 1 19 9 18 1 20 9 30 1 21 9 31 1 22 10 14 1 23 10 32 1 24 11 13 1 25 11 33 1 26 11 34 1 27 12 14 2 28 12 35 1 29 13 16 1 30 13 36 1 31 13 37 1 32 14 38 1 33 15 19 1 34 16 22 1 35 16 39 1 36 16 40 1 37 17 41 1 38 18 20 2 39 18 42 1 40 19 43 1 41 19 44 1 42 19 45 1 43 20 21 1 44 20 46 1 45 21 23 1 46 21 47 1 47 21 48 1 48 22 49 1 49 22 50 1 50 22 51 1 51 23 24 1 52 23 53 1 53 23 54 1 54 24 25 1 55 24 55 1 56 24 56 1