@MOLECULE 13-hydroxykaur-16-en-18-oic acid 53 56 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.9790 0.1017 -0.9630 O.3 1 UNL1111111111 -0.5538 2 O -3.6898 0.4214 -1.8057 O.3 1 UNL1111111111 -0.5732 3 O -4.5345 1.1714 0.1039 O.2 1 UNL1111111111 -0.5279 4 C 1.5221 -0.8078 -0.4233 C.3 1 UNL1111111111 0.0676 5 C 0.7964 0.5537 -0.5950 C.3 1 UNL1111111111 -0.1474 6 C -0.6576 0.6423 -0.0219 C.3 1 UNL1111111111 0.0747 7 C -1.4647 -0.6215 -0.4509 C.3 1 UNL1111111111 -0.1253 8 C 2.7886 -0.7522 -1.3253 C.3 1 UNL1111111111 -0.3318 9 C 0.6229 -1.9678 -0.8298 C.3 1 UNL1111111111 -0.2982 10 C 3.6665 0.1927 -0.4818 C.3 1 UNL1111111111 0.2906 11 C 1.6941 1.6963 -0.0620 C.3 1 UNL1111111111 -0.2729 12 C -0.7027 -1.9043 -0.0742 C.3 1 UNL1111111111 -0.2741 13 C 2.1436 -1.0012 0.9919 C.3 1 UNL1111111111 -0.3171 14 C -2.8920 -0.6606 0.1566 C.3 1 UNL1111111111 0.0066 15 C -0.6793 0.7962 1.5094 C.3 1 UNL1111111111 -0.2923 16 C 3.1312 1.6303 -0.6037 C.3 1 UNL1111111111 -0.3273 17 C 3.4827 -0.3219 0.9366 C.2 1 UNL1111111111 0.0045 18 C -1.2908 1.8954 -0.6663 C.3 1 UNL1111111111 -0.4829 19 C -2.8544 -0.4848 1.6836 C.3 1 UNL1111111111 -0.2772 20 C -2.0969 0.7804 2.0896 C.3 1 UNL1111111111 -0.2671 21 C -3.6343 -1.9647 -0.1924 C.3 1 UNL1111111111 -0.4618 22 C -3.7731 0.4182 -0.4453 C.2 1 UNL1111111111 0.6339 23 C 4.3443 -0.1956 1.9397 C.2 1 UNL1111111111 -0.3834 24 H 0.6882 0.7015 -1.7024 H 1 UNL1111111111 0.1448 25 H -1.5675 -0.5967 -1.5657 H 1 UNL1111111111 0.1562 26 H 2.5982 -0.3750 -2.3364 H 1 UNL1111111111 0.1523 27 H 3.2652 -1.7377 -1.4426 H 1 UNL1111111111 0.1582 28 H 1.1264 -2.9348 -0.6411 H 1 UNL1111111111 0.1409 29 H 0.4391 -1.9394 -1.9223 H 1 UNL1111111111 0.1467 30 H 1.7269 1.6658 1.0440 H 1 UNL1111111111 0.1444 31 H 1.2529 2.6762 -0.3235 H 1 UNL1111111111 0.1389 32 H -1.2999 -2.8017 -0.3205 H 1 UNL1111111111 0.1373 33 H -0.5279 -1.9436 1.0166 H 1 UNL1111111111 0.1431 34 H 2.2599 -2.0753 1.2237 H 1 UNL1111111111 0.1560 35 H 1.5004 -0.5863 1.7866 H 1 UNL1111111111 0.1577 36 H -0.1837 1.7427 1.7988 H 1 UNL1111111111 0.1399 37 H -0.0861 -0.0157 1.9742 H 1 UNL1111111111 0.1399 38 H 3.1700 1.9466 -1.6620 H 1 UNL1111111111 0.1546 39 H 3.7800 2.3321 -0.0520 H 1 UNL1111111111 0.1424 40 H -1.5241 1.7285 -1.7234 H 1 UNL1111111111 0.1523 41 H -2.2151 2.1989 -0.1636 H 1 UNL1111111111 0.1549 42 H -0.6253 2.7634 -0.6084 H 1 UNL1111111111 0.1491 43 H -2.3814 -1.3728 2.1439 H 1 UNL1111111111 0.1441 44 H -3.8873 -0.4447 2.0851 H 1 UNL1111111111 0.1515 45 H -2.6605 1.6782 1.7636 H 1 UNL1111111111 0.1537 46 H -2.0495 0.8510 3.1929 H 1 UNL1111111111 0.1355 47 H -3.5792 -2.1770 -1.2685 H 1 UNL1111111111 0.1640 48 H -3.2182 -2.8250 0.3430 H 1 UNL1111111111 0.1557 49 H -4.6963 -1.9095 0.0792 H 1 UNL1111111111 0.1551 50 H 5.6144 0.5020 -0.3383 H 1 UNL1111111111 0.3176 51 H 5.2988 0.2955 1.8573 H 1 UNL1111111111 0.1445 52 H 4.1639 -0.5820 2.9299 H 1 UNL1111111111 0.1532 53 H -4.2808 1.0867 -2.2329 H 1 UNL1111111111 0.3511 @BOND 1 1 10 1 2 1 50 1 3 2 22 1 4 2 53 1 5 3 22 2 6 4 5 1 7 4 8 1 8 4 9 1 9 4 13 1 10 5 6 1 11 5 11 1 12 5 24 1 13 6 7 1 14 6 15 1 15 6 18 1 16 7 12 1 17 7 14 1 18 7 25 1 19 8 10 1 20 8 26 1 21 8 27 1 22 9 12 1 23 9 28 1 24 9 29 1 25 10 16 1 26 10 17 1 27 11 16 1 28 11 30 1 29 11 31 1 30 12 32 1 31 12 33 1 32 13 17 1 33 13 34 1 34 13 35 1 35 14 19 1 36 14 21 1 37 14 22 1 38 15 20 1 39 15 36 1 40 15 37 1 41 16 38 1 42 16 39 1 43 17 23 2 44 18 40 1 45 18 41 1 46 18 42 1 47 19 20 1 48 19 43 1 49 19 44 1 50 20 45 1 51 20 46 1 52 21 47 1 53 21 48 1 54 21 49 1 55 23 51 1 56 23 52 1