@MOLECULE (2alpha,3beta,19alpha)-2,3,19-trihydroxyolean-12-en-28-oic acid 83 87 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.0018 -0.7493 0.4072 O.3 1 UNL11 -0.5598 2 O -5.5366 -2.9650 -0.5193 O.3 1 UNL11 -0.5718 3 O 3.4148 -1.4846 1.8807 O.3 1 UNL11 -0.5560 4 O 4.1109 3.1115 -0.6721 O.3 1 UNL11 -0.5657 5 O 3.6982 1.5670 -2.2108 O.2 1 UNL11 -0.5176 6 C -0.6119 0.9731 -0.0211 C.3 1 UNL11 0.0772 7 C -1.3635 -0.3667 -0.2608 C.3 1 UNL11 -0.1476 8 C -2.8839 -0.2517 -0.6186 C.3 1 UNL11 0.0830 9 C 0.7829 0.6092 0.6464 C.3 1 UNL11 0.0542 10 C -3.5274 0.5955 0.5174 C.3 1 UNL11 -0.1562 11 C -1.4215 1.8801 0.9306 C.3 1 UNL11 -0.3019 12 C 1.5319 -0.3307 -0.2651 C.2 1 UNL11 -0.0092 13 C -2.8950 1.9933 0.5268 C.3 1 UNL11 -0.2674 14 C -5.0779 0.6428 0.5402 C.3 1 UNL11 0.0733 15 C 3.0376 -0.3816 -0.2823 C.3 1 UNL11 -0.2007 16 C -0.5910 -1.2314 -1.2705 C.3 1 UNL11 -0.2717 17 C -3.4822 -1.6825 -0.5552 C.3 1 UNL11 -0.3667 18 C 1.5793 1.9030 0.9176 C.3 1 UNL11 -0.2894 19 C 3.7583 0.9084 0.1599 C.3 1 UNL11 -0.0009 20 C -0.3573 1.7395 -1.3286 C.3 1 UNL11 -0.4709 21 C 3.0283 1.6132 1.3084 C.3 1 UNL11 -0.2758 22 C -5.5942 -0.8197 0.5425 C.3 1 UNL11 0.0695 23 C 0.8865 -1.1767 -1.0833 C.2 1 UNL11 -0.2118 24 C -3.1245 0.3053 -2.0236 C.3 1 UNL11 -0.4602 25 C -5.0078 -1.6555 -0.6088 C.3 1 UNL11 0.1021 26 C 0.5963 -0.1270 1.9898 C.3 1 UNL11 -0.4649 27 C 3.5646 -1.6150 0.4910 C.3 1 UNL11 0.1433 28 C 5.2248 0.6124 0.5580 C.3 1 UNL11 -0.2883 29 C 5.0507 -1.8917 0.1104 C.3 1 UNL11 0.0437 30 C 5.7867 -0.5751 -0.2258 C.3 1 UNL11 -0.2989 31 C -5.5447 1.2749 1.8689 C.3 1 UNL11 -0.4632 32 C -5.7075 1.4348 -0.6056 C.3 1 UNL11 -0.4500 33 C 3.8241 1.8343 -1.0447 C.2 1 UNL11 0.6260 34 C 5.7471 -2.6062 1.2742 C.3 1 UNL11 -0.4506 35 C 5.0686 -2.8080 -1.1228 C.3 1 UNL11 -0.4655 36 H -1.3405 -0.9139 0.7213 H 1 UNL11 0.1409 37 H -3.2340 0.0936 1.4803 H 1 UNL11 0.1380 38 H -0.9696 2.8885 0.9610 H 1 UNL11 0.1358 39 H -1.3630 1.4949 1.9663 H 1 UNL11 0.1399 40 H -3.4224 2.6563 1.2375 H 1 UNL11 0.1360 41 H -2.9937 2.4804 -0.4596 H 1 UNL11 0.1419 42 H 3.3332 -0.5600 -1.3637 H 1 UNL11 0.1815 43 H -0.8244 -0.9079 -2.3099 H 1 UNL11 0.1527 44 H -0.9352 -2.2843 -1.2020 H 1 UNL11 0.1402 45 H -3.1452 -2.1973 0.3628 H 1 UNL11 0.1429 46 H -3.0995 -2.2895 -1.3983 H 1 UNL11 0.1599 47 H 1.0876 2.4823 1.7219 H 1 UNL11 0.1433 48 H 1.5671 2.5615 0.0272 H 1 UNL11 0.1494 49 H 0.0862 2.7238 -1.1466 H 1 UNL11 0.1387 50 H 0.3241 1.1941 -1.9927 H 1 UNL11 0.1597 51 H -1.2830 1.9148 -1.8821 H 1 UNL11 0.1509 52 H 3.5453 2.5590 1.5703 H 1 UNL11 0.1566 53 H 3.0529 0.9893 2.2228 H 1 UNL11 0.1478 54 H -5.3932 -1.3072 1.5231 H 1 UNL11 0.1191 55 H 1.4313 -1.8778 -1.7151 H 1 UNL11 0.1418 56 H -3.0721 1.4007 -2.0438 H 1 UNL11 0.1530 57 H -2.3870 -0.0716 -2.7426 H 1 UNL11 0.1484 58 H -4.1102 0.0313 -2.4154 H 1 UNL11 0.1455 59 H -5.4022 -1.3236 -1.5962 H 1 UNL11 0.1557 60 H 1.5634 -0.4671 2.3863 H 1 UNL11 0.1725 61 H 0.1326 0.5087 2.7471 H 1 UNL11 0.1387 62 H -0.0108 -1.0327 1.8810 H 1 UNL11 0.1488 63 H 2.9246 -2.5067 0.2903 H 1 UNL11 0.1482 64 H 5.2963 0.4150 1.6449 H 1 UNL11 0.1421 65 H 5.8532 1.5116 0.3979 H 1 UNL11 0.1561 66 H 5.7179 -0.3644 -1.3124 H 1 UNL11 0.1544 67 H 6.8677 -0.6873 -0.0234 H 1 UNL11 0.1445 68 H -5.3617 2.3529 1.8908 H 1 UNL11 0.1429 69 H -6.6263 1.1273 1.9990 H 1 UNL11 0.1638 70 H -5.0462 0.8307 2.7344 H 1 UNL11 0.1384 71 H -5.3111 2.4527 -0.6581 H 1 UNL11 0.1402 72 H -5.5529 0.9611 -1.5784 H 1 UNL11 0.1445 73 H -6.7970 1.5043 -0.4664 H 1 UNL11 0.1635 74 H 5.1347 -3.4358 1.6508 H 1 UNL11 0.1564 75 H 5.9240 -1.9347 2.1204 H 1 UNL11 0.1418 76 H 6.7153 -3.0178 0.9722 H 1 UNL11 0.1409 77 H 6.0927 -2.9869 -1.4685 H 1 UNL11 0.1485 78 H 4.5125 -2.3759 -1.9626 H 1 UNL11 0.1499 79 H 4.6274 -3.7863 -0.9012 H 1 UNL11 0.1487 80 H -7.3433 -1.6050 0.0677 H 1 UNL11 0.3276 81 H -5.1835 -3.4461 0.2522 H 1 UNL11 0.3147 82 H 3.9776 -0.7695 2.2392 H 1 UNL11 0.3117 83 H 4.1668 3.7364 -1.4354 H 1 UNL11 0.3520 @BOND 1 1 22 1 2 1 80 1 3 2 25 1 4 2 81 1 5 3 27 1 6 3 82 1 7 4 33 1 8 4 83 1 9 5 33 2 10 6 7 1 11 6 11 1 12 6 20 1 13 7 8 1 14 7 16 1 15 7 36 1 16 8 10 1 17 8 17 1 18 8 24 1 19 9 6 1 20 9 12 1 21 9 18 1 22 9 26 1 23 10 13 1 24 10 14 1 25 10 37 1 26 11 13 1 27 11 38 1 28 11 39 1 29 12 15 1 30 12 23 2 31 13 40 1 32 13 41 1 33 14 22 1 34 14 31 1 35 14 32 1 36 15 19 1 37 15 42 1 38 16 23 1 39 16 43 1 40 16 44 1 41 17 25 1 42 17 45 1 43 17 46 1 44 18 21 1 45 18 47 1 46 18 48 1 47 19 21 1 48 19 28 1 49 19 33 1 50 20 49 1 51 20 50 1 52 20 51 1 53 21 52 1 54 21 53 1 55 22 25 1 56 22 54 1 57 23 55 1 58 24 56 1 59 24 57 1 60 24 58 1 61 25 59 1 62 26 60 1 63 26 61 1 64 26 62 1 65 27 15 1 66 27 29 1 67 27 63 1 68 28 30 1 69 28 64 1 70 28 65 1 71 29 30 1 72 29 34 1 73 29 35 1 74 30 66 1 75 30 67 1 76 31 68 1 77 31 69 1 78 31 70 1 79 32 71 1 80 32 72 1 81 32 73 1 82 34 74 1 83 34 75 1 84 34 76 1 85 35 77 1 86 35 78 1 87 35 79 1