@MOLECULE 15-hydroxy-11,16,16-trimethyl-9-oxoprosta-5,13-dien-1-oate 65 65 0 0 0 SMALL USER_CHARGES @ATOM 1 O -3.6814 2.8603 -0.4878 O.2 1 UNL11111111 -0.4581 2 O 2.9056 -0.8608 2.8742 O.3 1 UNL11111111 -0.5604 3 O -2.7310 -3.8985 -0.5878 O.3 1 UNL11111111 -0.5585 4 O -2.7057 -2.0189 0.5984 O.2 1 UNL11111111 -0.5367 5 C -1.0281 1.1027 1.0490 C.3 1 UNL11111111 -0.1454 6 C -1.9324 1.3797 2.2886 C.3 1 UNL11111111 -0.0618 7 C -1.4146 2.2186 0.0502 C.3 1 UNL11111111 -0.2191 8 C -3.2568 1.8858 1.6758 C.3 1 UNL11111111 -0.4099 9 C -2.9071 2.3907 0.2977 C.2 1 UNL11111111 0.4822 10 C -1.0723 1.9139 -1.4058 C.3 1 UNL11111111 -0.2821 11 C 0.4270 1.1044 1.3705 C.2 1 UNL11111111 -0.1331 12 C 3.3497 -0.7568 0.5546 C.3 1 UNL11111111 0.0879 13 C -2.1274 0.1273 3.1312 C.3 1 UNL11111111 -0.4615 14 C 2.5959 -0.0691 1.7320 C.3 1 UNL11111111 0.1257 15 C 1.1125 -0.0319 1.5240 C.2 1 UNL11111111 -0.2444 16 C 2.9092 -0.1647 -0.8014 C.3 1 UNL11111111 -0.3052 17 C 4.8556 -0.5617 0.7759 C.3 1 UNL11111111 -0.4623 18 C 3.0413 -2.2629 0.5441 C.3 1 UNL11111111 -0.4532 19 C -1.5816 0.5795 -1.8440 C.2 1 UNL11111111 -0.1417 20 C 3.1000 1.3508 -0.9207 C.3 1 UNL11111111 -0.2726 21 C 2.7438 1.8255 -2.3367 C.3 1 UNL11111111 -0.2526 22 C -0.7985 -0.3544 -2.3900 C.2 1 UNL11111111 -0.1863 23 C -1.3188 -1.6886 -2.8141 C.3 1 UNL11111111 -0.2778 24 C 2.7085 3.3518 -2.4058 C.3 1 UNL11111111 -0.4384 25 C -0.5773 -2.8269 -2.0962 C.3 1 UNL11111111 -0.2372 26 C -0.6906 -2.7153 -0.5713 C.3 1 UNL11111111 -0.3461 27 C -2.1114 -2.7862 -0.1147 C.2 1 UNL11111111 0.6617 28 H -1.3291 0.1105 0.6159 H 1 UNL11111111 0.1748 29 H -1.4765 2.1807 2.9125 H 1 UNL11111111 0.1320 30 H -0.9146 3.1772 0.3377 H 1 UNL11111111 0.1608 31 H -3.7345 2.6681 2.2864 H 1 UNL11111111 0.1689 32 H -4.0059 1.0725 1.5994 H 1 UNL11111111 0.1856 33 H 0.0283 1.9902 -1.5445 H 1 UNL11111111 0.1530 34 H -1.5172 2.7024 -2.0581 H 1 UNL11111111 0.1679 35 H 0.8963 2.0840 1.4423 H 1 UNL11111111 0.1435 36 H -2.5850 -0.6872 2.5487 H 1 UNL11111111 0.1719 37 H -2.7776 0.3170 3.9912 H 1 UNL11111111 0.1435 38 H -1.1709 -0.2496 3.5112 H 1 UNL11111111 0.1464 39 H 3.0219 0.9418 1.9235 H 1 UNL11111111 0.1188 40 H 0.6373 -1.0108 1.4989 H 1 UNL11111111 0.1589 41 H 1.8431 -0.4128 -0.9772 H 1 UNL11111111 0.1445 42 H 3.4733 -0.6720 -1.6076 H 1 UNL11111111 0.1411 43 H 5.4423 -1.0488 -0.0086 H 1 UNL11111111 0.1427 44 H 5.1612 -0.9943 1.7389 H 1 UNL11111111 0.1619 45 H 5.1368 0.4954 0.7924 H 1 UNL11111111 0.1408 46 H 3.2893 -2.7140 1.5159 H 1 UNL11111111 0.1669 47 H 3.6268 -2.7839 -0.2190 H 1 UNL11111111 0.1383 48 H 1.9838 -2.4615 0.3550 H 1 UNL11111111 0.1362 49 H -2.6497 0.4293 -1.6921 H 1 UNL11111111 0.1555 50 H 4.1430 1.6309 -0.6847 H 1 UNL11111111 0.1388 51 H 2.4681 1.8741 -0.1796 H 1 UNL11111111 0.1378 52 H 2.3319 -0.6139 3.6226 H 1 UNL11111111 0.3125 53 H 1.7644 1.4119 -2.6451 H 1 UNL11111111 0.1339 54 H 3.4779 1.4288 -3.0628 H 1 UNL11111111 0.1336 55 H 0.2669 -0.2018 -2.5514 H 1 UNL11111111 0.1440 56 H -1.2054 -1.8041 -3.9135 H 1 UNL11111111 0.1483 57 H -2.4085 -1.7745 -2.6284 H 1 UNL11111111 0.1488 58 H 3.6742 3.7877 -2.1265 H 1 UNL11111111 0.1417 59 H 1.9516 3.7679 -1.7316 H 1 UNL11111111 0.1422 60 H 2.4731 3.6983 -3.4183 H 1 UNL11111111 0.1407 61 H -0.9834 -3.8026 -2.4324 H 1 UNL11111111 0.1523 62 H 0.4918 -2.8227 -2.3858 H 1 UNL11111111 0.1436 63 H -0.2460 -1.7503 -0.2288 H 1 UNL11111111 0.1858 64 H -0.1046 -3.5246 -0.0842 H 1 UNL11111111 0.1757 65 H -3.6744 -3.9753 -0.3015 H 1 UNL11111111 0.3535 @BOND 1 56 23 1 2 60 24 1 3 54 21 1 4 23 57 1 5 23 22 1 6 23 25 1 7 53 21 1 8 55 22 1 9 61 25 1 10 24 21 1 11 24 58 1 12 24 59 1 13 22 19 2 14 62 25 1 15 21 20 1 16 25 26 1 17 34 10 1 18 19 49 1 19 19 10 1 20 42 16 1 21 33 10 1 22 10 7 1 23 41 16 1 24 20 16 1 25 20 50 1 26 20 51 1 27 16 12 1 28 3 65 1 29 3 27 1 30 26 63 1 31 26 27 1 32 26 64 1 33 1 9 2 34 47 18 1 35 27 4 2 36 43 17 1 37 7 9 1 38 7 30 1 39 7 5 1 40 9 8 1 41 48 18 1 42 18 12 1 43 18 46 1 44 12 17 1 45 12 14 1 46 28 5 1 47 17 45 1 48 17 44 1 49 5 11 1 50 5 6 1 51 11 35 1 52 11 15 2 53 40 15 1 54 15 14 1 55 32 8 1 56 8 31 1 57 8 6 1 58 14 39 1 59 14 2 1 60 6 29 1 61 6 13 1 62 36 13 1 63 2 52 1 64 13 38 1 65 13 37 1